2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

C12H15ClN2O3S — CID 103990035

IUPAC2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-12(2,16)8-15(3)19(17,18)11-5-4-9(7-14)6-10(11)13/h4-6,16H,8H2,1-3H3
InChIKeyAUFJKZYSUXBDBH-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.60
Rot. Bonds4

About 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (PubChem CID 103990035) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
PubChem CID103990035
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-12(2,16)8-15(3)19(17,18)11-5-4-9(7-14)6-10(11)13/h4-6,16H,8H2,1-3H3
InChIKeyAUFJKZYSUXBDBH-UHFFFAOYSA-N
XLogP1.60
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387516
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
5-chloro-2-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387594
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103990016
2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387781
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
4-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 79378408
2-chloro-4-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 103989122
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (CID 103990035) is 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is CN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The InChIKey is AUFJKZYSUXBDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-12(2,16)8-15(3)19(17,18)11-5-4-9(7-14)6-10(11)13/h4-6,16H,8H2,1-3H3.
What are the key properties of 2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.60, 4 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-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 103990035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).