N-ETHYL-P-TOLUENESULFONAMIDE

Mainterm	N-ETHYL-P-TOLUENESULFONAMIDE
CAS Reg.No.(or other ID)	80-39-7
Regnum	175.105

From www.fda.gov

2D Structure
CID	6637
IUPAC Name	N-ethyl-4-methylbenzenesulfonamide
InChI	InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChI Key	OHPZPBNDOVQJMH-UHFFFAOYSA-N
Canonical SMILES	CCNS(=O)(=O)C1=CC=C(C=C1)C
Molecular Formula	C9H13NO2S
Wikipedia	N-ethyl-p-tolylsulfonamide

From Pubchem

Property Name	Property Value
Molecular Weight	199.268
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	235.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 H A Q Q Q A A A D A D B W A Q y A Y B A A A K A A i B C A H B C A B A g A A A I i J g A A I g I I C K A E R C A I A A g k 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	54.6
Monoisotopic Mass	199.067
Exact Mass	199.067
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9765
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5684
P-glycoprotein Substrate	Non-substrate	0.8786
P-glycoprotein Inhibitor	Non-inhibitor	0.9153
P-glycoprotein Inhibitor	Non-inhibitor	0.8266
Renal Organic Cation Transporter	Non-inhibitor	0.8757
Distribution
Subcellular localization	Lysosome	0.5510
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7547
CYP450 2D6 Substrate	Non-substrate	0.8438
CYP450 3A4 Substrate	Non-substrate	0.6984
CYP450 1A2 Inhibitor	Inhibitor	0.6520
CYP450 2C9 Inhibitor	Non-inhibitor	0.8598
CYP450 2D6 Inhibitor	Non-inhibitor	0.9365
CYP450 2C19 Inhibitor	Non-inhibitor	0.7022
CYP450 3A4 Inhibitor	Non-inhibitor	0.9609
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5520
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8441
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9076
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.6436
Fish Toxicity	High FHMT	0.5000
Tetrahymena Pyriformis Toxicity	High TPT	0.7007
Honey Bee Toxicity	High HBT	0.6019
Biodegradation	Not ready biodegradable	0.9403
Acute Oral Toxicity	III	0.7999
Carcinogenicity (Three-class)	Non-required	0.5280

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4632	LogS
Caco-2 Permeability	0.9742	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9787	LD50, mol/kg
Fish Toxicity	2.2439	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1931	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 Benzenesulfonamides Hydrocarbon derivatives Organic oxides Aminosulfonyl compounds Benzenesulfonyl compounds Organosulfonamides Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - 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.