3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide

C13H16FN3O2S — CID 120722842

IUPAC3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
SMILESCC1CCNCC1NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O2S/c1-9-4-5-16-8-13(9)17-20(18,19)11-2-3-12(14)10(6-11)7-15/h2-3,6,9,13,16-17H,4-5,8H2,1H3
InChIKeyBUHRAEXDTBAIAK-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.97
Rot. Bonds3

About 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide

3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide (PubChem CID 120722842) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
PubChem CID120722842
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
SMILESCC1CCNCC1NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O2S/c1-9-4-5-16-8-13(9)17-20(18,19)11-2-3-12(14)10(6-11)7-15/h2-3,6,9,13,16-17H,4-5,8H2,1H3
InChIKeyBUHRAEXDTBAIAK-UHFFFAOYSA-N
XLogP0.97
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2,3-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 64910233
3-cyano-4-fluoro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 55172890
3-cyano-4-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960586
3-cyano-4-fluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723667
3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722763
3-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722663
3,4-dichloro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722990
3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720970
3-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 55202262
3-cyano-N-(2-cyclopropyloxolan-3-yl)-4-fluorobenzenesulfonamide
CID 103864215
3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide
CID 55172697
N-[2-bromo-4-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide
CID 120723238

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide (CID 120722842) is 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide is CC1CCNCC1NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is BUHRAEXDTBAIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-9-4-5-16-8-13(9)17-20(18,19)11-2-3-12(14)10(6-11)7-15/h2-3,6,9,13,16-17H,4-5,8H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 297.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 120722842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).