4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

C13H17Cl2N3O2S — CID 119968407

IUPAC4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)NCC2CCCNC2)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S.ClH/c14-13-4-3-12(6-11(13)7-15)20(18,19)17-9-10-2-1-5-16-8-10;/h3-4,6,10,16-17H,1-2,5,8-9H2;1H
InChIKeyRKOOODDNFFKEOP-UHFFFAOYSA-N
MW350.27 g/mol
LogP1.91
Rot. Bonds4

About 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119968407) has the molecular formula C13H17Cl2N3O2S and a molecular weight of 350.27 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119968407
Molecular FormulaC13H17Cl2N3O2S
Molecular Weight350.27 g/mol
Exact Mass349.04
IUPAC Name4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)NCC2CCCNC2)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S.ClH/c14-13-4-3-12(6-11(13)7-15)20(18,19)17-9-10-2-1-5-16-8-10;/h3-4,6,10,16-17H,1-2,5,8-9H2;1H
InChIKeyRKOOODDNFFKEOP-UHFFFAOYSA-N
XLogP1.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720970
4-chloro-3-cyano-N-piperidin-3-ylbenzenesulfonamide
CID 119964211
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968274
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968672
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
3-chloro-4-cyano-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964435
2-oxo-N-(piperidin-3-ylmethyl)chromene-6-sulfonamide;hydrochloride
CID 119968249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 119968407) is 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is Cl.N#Cc1cc(S(=O)(=O)NCC2CCCNC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is RKOOODDNFFKEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S.ClH/c14-13-4-3-12(6-11(13)7-15)20(18,19)17-9-10-2-1-5-16-8-10;/h3-4,6,10,16-17H,1-2,5,8-9H2;1H.
What are the key properties of 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 350.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119968407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).