2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide

C15H19F2N3O2S — CID 86797056

IUPAC2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CCN(CC(F)F)CC2)c1C#N
InChIInChI=1S/C15H19F2N3O2S/c1-11-3-2-4-14(13(11)9-18)23(21,22)19-12-5-7-20(8-6-12)10-15(16)17/h2-4,12,15,19H,5-8,10H2,1H3
InChIKeyJIZFVNIEPWGXSK-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.87
Rot. Bonds5

About 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide

2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide (PubChem CID 86797056) has the molecular formula C15H19F2N3O2S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide
PubChem CID86797056
Molecular FormulaC15H19F2N3O2S
Molecular Weight343.40 g/mol
Exact Mass343.12
IUPAC Name2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CCN(CC(F)F)CC2)c1C#N
InChIInChI=1S/C15H19F2N3O2S/c1-11-3-2-4-14(13(11)9-18)23(21,22)19-12-5-7-20(8-6-12)10-15(16)17/h2-4,12,15,19H,5-8,10H2,1H3
InChIKeyJIZFVNIEPWGXSK-UHFFFAOYSA-N
XLogP1.87
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045412
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 86043325
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120722480
2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide
CID 97245643
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 63625380
2-cyano-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43215397
2-cyano-3-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 113318697
2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 86043312
2-cyano-3-fluoro-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995781
2-cyano-3-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]benzenesulfonamide
CID 128975417

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide (CID 86797056) is 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC2CCN(CC(F)F)CC2)c1C#N.
What is the InChIKey of 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide?
The InChIKey is JIZFVNIEPWGXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2S/c1-11-3-2-4-14(13(11)9-18)23(21,22)19-12-5-7-20(8-6-12)10-15(16)17/h2-4,12,15,19H,5-8,10H2,1H3.
What are the key properties of 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide?
2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide has a molecular weight of 343.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 86797056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).