4-(P-TOLYLSULFONYLAMINO)DIPHENYLAMINE

Mainterm	4-(P-TOLYLSULFONYLAMINO)DIPHENYLAMINE
CAS Reg.No.(or other ID)	100-93-6
Regnum	175.105 177.2600

From www.fda.gov

2D Structure
CID	66856
IUPAC Name	N-(4-anilinophenyl)-4-methylbenzenesulfonamide
InChI	InChI=1S/C19H18N2O2S/c1-15-7-13-19(14-8-15)24(22,23)21-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20-21H,1H3
InChI Key	KEZPMZSDLBJCHH-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3
Molecular Formula	C19H18N2O2S
Wikipedia	p-(p-toluenesulfonamido)diphenylamine

From Pubchem

Property Name	Property Value
Molecular Weight	338.425
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	466.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 M A B A A A A A A A A A A A A A A A A A A A A A A A A w Y M A A A A A A A A A B U A A A H A Q Q Q A A A D A i B W A A y w Y L A A A K A A i R C Q H D C A B A h A g A I i B g A Z I g I I G L A k Z G E I A h g k A D I y A c Q g A A O E A C A A A A A A A A g A Q A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	66.6
Monoisotopic Mass	338.109
Exact Mass	338.109
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9795
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.6024
P-glycoprotein Substrate	Non-substrate	0.8709
P-glycoprotein Inhibitor	Non-inhibitor	0.8987
P-glycoprotein Inhibitor	Non-inhibitor	0.8144
Renal Organic Cation Transporter	Non-inhibitor	0.8928
Distribution
Subcellular localization	Mitochondria	0.5463
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6310
CYP450 2D6 Substrate	Non-substrate	0.8431
CYP450 3A4 Substrate	Non-substrate	0.7092
CYP450 1A2 Inhibitor	Inhibitor	0.6768
CYP450 2C9 Inhibitor	Non-inhibitor	0.5072
CYP450 2D6 Inhibitor	Non-inhibitor	0.7187
CYP450 2C19 Inhibitor	Inhibitor	0.7508
CYP450 3A4 Inhibitor	Non-inhibitor	0.5955
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8416
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9020
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8841
AMES Toxicity	Non AMES toxic	0.9159
Carcinogens	Non-carcinogens	0.7949
Fish Toxicity	High FHMT	0.8673
Tetrahymena Pyriformis Toxicity	High TPT	0.8576
Honey Bee Toxicity	Low HBT	0.7222
Biodegradation	Not ready biodegradable	0.9973
Acute Oral Toxicity	III	0.8545
Carcinogenicity (Three-class)	Warning	0.4787

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6296	LogS
Caco-2 Permeability	1.1589	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7970	LD50, mol/kg
Fish Toxicity	1.8749	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4518	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Tosyl compounds
Direct Parent	P-toluenesulfonamides
Alternative Parents	Organopnictogen compounds Benzenesulfonyl compounds Sulfanilides Benzenesulfonamides Hydrocarbon derivatives Organic oxides Aminosulfonyl compounds Aniline and substituted anilines Organosulfonamides Secondary amines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Aniline or substituted anilines - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.