2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide

C13H17ClN2O2S — CID 103989140

IUPAC2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-10(2)6-7-16(3)19(17,18)13-5-4-11(9-15)8-12(13)14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyGBSYDQMYHCKVQV-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.88
Rot. Bonds5

About 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide

2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 103989140) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID103989140
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-10(2)6-7-16(3)19(17,18)13-5-4-11(9-15)8-12(13)14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyGBSYDQMYHCKVQV-UHFFFAOYSA-N
XLogP2.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
2-chloro-4-cyano-N-cyclopropyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989018
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 103990035
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103990016
3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 47306005
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 103989122
2-chloro-4-cyano-N-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 75475340
2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 80704425
2-chloro-4-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
CID 103989367

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 103989140) is 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCN(C)S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is GBSYDQMYHCKVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-10(2)6-7-16(3)19(17,18)13-5-4-11(9-15)8-12(13)14/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 300.81 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 103989140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).