2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide

C12H15ClN4O2S — CID 83016262

IUPAC2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C12H15ClN4O2S/c1-16-4-6-17(7-5-16)15-20(18,19)12-8-10(9-14)2-3-11(12)13/h2-3,8,15H,4-7H2,1H3
InChIKeyLABYZBPSVOZXAF-UHFFFAOYSA-N
MW314.80 g/mol
LogP0.65
Rot. Bonds3

About 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide

2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 83016262) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID83016262
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C12H15ClN4O2S/c1-16-4-6-17(7-5-16)15-20(18,19)12-8-10(9-14)2-3-11(12)13/h2-3,8,15H,4-7H2,1H3
InChIKeyLABYZBPSVOZXAF-UHFFFAOYSA-N
XLogP0.65
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 78909293
4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide
CID 83017427
2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 80697087
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
4-bromo-2-chloro-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 78909287
4-amino-2-chloro-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83013225
2-chloro-5-cyano-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113485512
2-chloro-N-(3-chloro-4-methylphenyl)-5-cyanobenzenesulfonamide
CID 80696837
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 80703952
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 83016262) is 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide is CN1CCN(NS(=O)(=O)c2cc(C#N)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is LABYZBPSVOZXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-16-4-6-17(7-5-16)15-20(18,19)12-8-10(9-14)2-3-11(12)13/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 314.80 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 83016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).