TOLUENESULFONAMIDE, O-

From www.fda.gov

2D Structure
CID	6924
IUPAC Name	2-methylbenzenesulfonamide
InChI	InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChI Key	YCMLQMDWSXFTIF-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=CC=C1S(=O)(=O)N
Molecular Formula	C7H9NO2S
Wikipedia	O-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	217.0
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 A A A A A A A E A A A A A A A A A A g 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+	0.9788
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5128
P-glycoprotein Substrate	Non-substrate	0.9127
P-glycoprotein Inhibitor	Non-inhibitor	0.9631
P-glycoprotein Inhibitor	Non-inhibitor	0.9874
Renal Organic Cation Transporter	Non-inhibitor	0.9115
Distribution
Subcellular localization	Lysosome	0.4766
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7195
CYP450 2D6 Substrate	Non-substrate	0.8097
CYP450 3A4 Substrate	Non-substrate	0.7251
CYP450 1A2 Inhibitor	Non-inhibitor	0.5399
CYP450 2C9 Inhibitor	Non-inhibitor	0.9611
CYP450 2D6 Inhibitor	Non-inhibitor	0.9579
CYP450 2C19 Inhibitor	Non-inhibitor	0.7490
CYP450 3A4 Inhibitor	Non-inhibitor	0.9808
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8056
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9354
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9540
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8594
Fish Toxicity	High FHMT	0.6327
Tetrahymena Pyriformis Toxicity	Low TPT	0.7151
Honey Bee Toxicity	Low HBT	0.5197
Biodegradation	Not ready biodegradable	0.8837
Acute Oral Toxicity	III	0.7952
Carcinogenicity (Three-class)	Warning	0.5327

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9575	LogS
Caco-2 Permeability	0.9840	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5773	LD50, mol/kg
Fish Toxicity	2.4207	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1976	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonamides
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonamides
Alternative Parents	Hydrocarbon derivatives Organic nitrogen compounds Organic oxides Toluenes Aminosulfonyl compounds Benzenesulfonyl compounds Organosulfonamides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonamide - Benzenesulfonyl group - Toluene - 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.