3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide

C13H16ClN3O2S — CID 120725253

IUPAC3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide
SMILESCC1CNCCC1NS(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClN3O2S/c1-9-8-16-6-5-12(9)17-20(18,19)13-4-2-3-11(14)10(13)7-15/h2-4,9,12,16-17H,5-6,8H2,1H3
InChIKeyDJZHFHSHQXXPHN-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.49
Rot. Bonds3

About 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide

3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 120725253) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID120725253
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide
SMILESCC1CNCCC1NS(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClN3O2S/c1-9-8-16-6-5-12(9)17-20(18,19)13-4-2-3-11(14)10(13)7-15/h2-4,9,12,16-17H,5-6,8H2,1H3
InChIKeyDJZHFHSHQXXPHN-UHFFFAOYSA-N
XLogP1.49
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide (CID 120725253) is 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide is CC1CNCCC1NS(=O)(=O)c1cccc(Cl)c1C#N.
What is the InChIKey of 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is DJZHFHSHQXXPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9-8-16-6-5-12(9)17-20(18,19)13-4-2-3-11(14)10(13)7-15/h2-4,9,12,16-17H,5-6,8H2,1H3.
What are the key properties of 3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide?
3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.49, 3 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-(3-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 120725253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).