2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide

C12H15ClN2O3S — CID 103989511

IUPAC2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-2-10(5-6-16)15-19(17,18)12-4-3-9(8-14)7-11(12)13/h3-4,7,10,15-16H,2,5-6H2,1H3
InChIKeyDZTGXQBLMIDWOY-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.65
Rot. Bonds6

About 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide

2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide (PubChem CID 103989511) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide
PubChem CID103989511
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-2-10(5-6-16)15-19(17,18)12-4-3-9(8-14)7-11(12)13/h3-4,7,10,15-16H,2,5-6H2,1H3
InChIKeyDZTGXQBLMIDWOY-UHFFFAOYSA-N
XLogP1.65
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103990107
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-(1-aminohexan-2-yl)-2-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 120875562
2-amino-4-chloro-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 113495486
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
2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
CID 80704020
4-bromo-2-chloro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501727
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide (CID 103989511) is 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide is CCC(CCO)NS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
The InChIKey is DZTGXQBLMIDWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-2-10(5-6-16)15-19(17,18)12-4-3-9(8-14)7-11(12)13/h3-4,7,10,15-16H,2,5-6H2,1H3.
What are the key properties of 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103989511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).