4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide

C12H14ClN3O2S — CID 119978766

IUPAC4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H14ClN3O2S/c1-16(10-4-5-15-8-10)19(17,18)11-2-3-12(13)9(6-11)7-14/h2-3,6,10,15H,4-5,8H2,1H3
InChIKeyNKYDCWPVXKVKDX-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.19
Rot. Bonds3

About 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide

4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 119978766) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID119978766
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H14ClN3O2S/c1-16(10-4-5-15-8-10)19(17,18)11-2-3-12(13)9(6-11)7-14/h2-3,6,10,15H,4-5,8H2,1H3
InChIKeyNKYDCWPVXKVKDX-UHFFFAOYSA-N
XLogP1.19
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azetidin-3-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 113370449
N-(azepan-4-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 107173032
4-chloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298347
4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 60807173
4-cyano-N-methyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119966060
N-methyl-N-[(3S)-pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 44592154
2,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298034
N-methyl-4-propan-2-yl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978960
2,6-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978751
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
N,4-dimethyl-N-pyrrolidin-3-yl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119978705
6-bromo-N-methyl-N-pyrrolidin-3-ylnaphthalene-2-sulfonamide;hydrochloride
CID 120709882

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide (CID 119978766) is 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide is CN(C1CCNC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is NKYDCWPVXKVKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-16(10-4-5-15-8-10)19(17,18)11-2-3-12(13)9(6-11)7-14/h2-3,6,10,15H,4-5,8H2,1H3.
What are the key properties of 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 299.78 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 119978766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).