3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide

C12H15ClN2O3S2 — CID 103861189

IUPAC3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S2/c1-8(12(7-16)19-2)15-20(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,8,12,15-16H,7H2,1-2H3
InChIKeyZDQYQYAFVFETQQ-UHFFFAOYSA-N
MW334.85 g/mol
LogP1.60
Rot. Bonds6

About 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide

3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 103861189) has the molecular formula C12H15ClN2O3S2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID103861189
Molecular FormulaC12H15ClN2O3S2
Molecular Weight334.85 g/mol
Exact Mass334.02
IUPAC Name3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S2/c1-8(12(7-16)19-2)15-20(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,8,12,15-16H,7H2,1-2H3
InChIKeyZDQYQYAFVFETQQ-UHFFFAOYSA-N
XLogP1.60
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 103861133
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 103912573
3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833830
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 112690747
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113340729
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 112686588

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 103861189) is 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is CSC(CO)C(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is ZDQYQYAFVFETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S2/c1-8(12(7-16)19-2)15-20(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,8,12,15-16H,7H2,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 334.85 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 103861189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).