2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C12H15ClN2O2S2 — CID 103990107

IUPAC2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O2S2/c1-3-10(8-18-2)15-19(16,17)12-5-4-9(7-14)6-11(12)13/h4-6,10,15H,3,8H2,1-2H3
InChIKeyDUONZAYTDJCGFQ-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.63
Rot. Bonds6

About 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 103990107) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID103990107
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O2S2/c1-3-10(8-18-2)15-19(16,17)12-5-4-9(7-14)6-11(12)13/h4-6,10,15H,3,8H2,1-2H3
InChIKeyDUONZAYTDJCGFQ-UHFFFAOYSA-N
XLogP2.63
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 103989511
N-(1-aminohexan-2-yl)-2-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 120875562
2-chloro-5-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868959
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
CID 114419165
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 103988819
2-chloro-4-cyano-N-(1-cyclopropylethyl)benzenesulfonamide
CID 103988900
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
CID 103989367
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
N-(2-amino-1-cyclopentylethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 106737922
2-chloro-4-cyano-N-(6-ethyl-2-methylpyrimidin-4-yl)benzenesulfonamide
CID 75522858
2-chloro-4-cyano-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 103988889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 103990107) is 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)NS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is DUONZAYTDJCGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c1-3-10(8-18-2)15-19(16,17)12-5-4-9(7-14)6-11(12)13/h4-6,10,15H,3,8H2,1-2H3.
What are the key properties of 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 318.85 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 103990107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).