3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide

C13H16ClN3O2S — CID 119968274

IUPAC3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NCC1CCCNC1
InChIInChI=1S/C13H16ClN3O2S/c14-12-4-1-5-13(11(12)7-15)20(18,19)17-9-10-3-2-6-16-8-10/h1,4-5,10,16-17H,2-3,6,8-9H2
InChIKeySXNRLWFJLQTEAO-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.49
Rot. Bonds4

About 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide

3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide (PubChem CID 119968274) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
PubChem CID119968274
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NCC1CCCNC1
InChIInChI=1S/C13H16ClN3O2S/c14-12-4-1-5-13(11(12)7-15)20(18,19)17-9-10-3-2-6-16-8-10/h1,4-5,10,16-17H,2-3,6,8-9H2
InChIKeySXNRLWFJLQTEAO-UHFFFAOYSA-N
XLogP1.49
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 91647295
3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976906
4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968407
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
2-chloro-6-(2-piperidin-3-ylethylamino)benzonitrile
CID 63629760
2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968293
2-N,2-N-dimethyl-1-N-(piperidin-3-ylmethyl)benzene-1,2-disulfonamide;hydrochloride
CID 120707833
5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725253
4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968672
N-[[(3S)-piperidin-3-yl]methyl]pyrimidine-2-sulfonamide
CID 97166084

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide (CID 119968274) is 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide is N#Cc1c(Cl)cccc1S(=O)(=O)NCC1CCCNC1.
What is the InChIKey of 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is SXNRLWFJLQTEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-12-4-1-5-13(11(12)7-15)20(18,19)17-9-10-3-2-6-16-8-10/h1,4-5,10,16-17H,2-3,6,8-9H2.
What are the key properties of 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide?
3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 119968274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).