TOLUENESULFONAMIDE, P-

From www.fda.gov

2D Structure
CID	6269
IUPAC Name	4-methylbenzenesulfonamide
InChI	InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChI Key	LMYRWZFENFIFIT-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)N
Molecular Formula	C7H9NO2S
Wikipedia	p-toluenesulfonamide

From Pubchem

Property Name	Property Value
Molecular Weight	171.214
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	209.0
CACTVS Substructure Key Fingerprint	A A A D c c B i 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 A A A A A A A A A A A B A A A A G A Q Q Q A A A D A C A W A A y A Y A A A A K A A i B C A H B C A B A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g A A O E A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	68.5
Monoisotopic Mass	171.035
Exact Mass	171.035
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9859
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5098
P-glycoprotein Substrate	Non-substrate	0.9151
P-glycoprotein Inhibitor	Non-inhibitor	0.9724
P-glycoprotein Inhibitor	Non-inhibitor	0.9829
Renal Organic Cation Transporter	Non-inhibitor	0.9138
Distribution
Subcellular localization	Lysosome	0.4988
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7340
CYP450 2D6 Substrate	Non-substrate	0.8441
CYP450 3A4 Substrate	Non-substrate	0.7309
CYP450 1A2 Inhibitor	Non-inhibitor	0.5625
CYP450 2C9 Inhibitor	Non-inhibitor	0.9432
CYP450 2D6 Inhibitor	Non-inhibitor	0.9479
CYP450 2C19 Inhibitor	Non-inhibitor	0.7586
CYP450 3A4 Inhibitor	Non-inhibitor	0.9821
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8346
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9342
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9607
AMES Toxicity	Non AMES toxic	0.9285
Carcinogens	Non-carcinogens	0.8348
Fish Toxicity	High FHMT	0.5590
Tetrahymena Pyriformis Toxicity	Low TPT	0.6472
Honey Bee Toxicity	High HBT	0.5459
Biodegradation	Not ready biodegradable	0.8685
Acute Oral Toxicity	III	0.8215
Carcinogenicity (Three-class)	Warning	0.5442

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6856	LogS
Caco-2 Permeability	1.0091	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9911	LD50, mol/kg
Fish Toxicity	2.4211	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1164	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	Benzenesulfonamides Hydrocarbon derivatives Organic nitrogen compounds Organic oxides Aminosulfonyl compounds Benzenesulfonyl compounds Organosulfonamides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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.