3-cyano-N-{3-[(dimethylsulfamoyl)amino]phenyl}piperidine-1-carboxamide

• ChemBase ID: 418296
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(C#N)CCC2)ccc1)N(C)C
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N5O3S/c1-19(2)24(22,23)18-14-7-3-6-13(9-14)17-15(21)20-8-4-5-12(10-16)11-20/h3,6-7,9,12,18H,4-5,8,11H2,1-2H3,(H,17,21)
• InChIKey: XUGMLSXKCUOIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-{3-[(dimethylsulfamoyl)amino]phenyl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-cyano-N-{3-[(dimethylsulfamoyl)amino]phenyl}piperidine-1-carboxamide
• Synonyms: 3-cyano-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.023836836
• LogD (pH = 7.4): -0.02401425
• Log P: -0.023833334
• Molar Refractivity: 91.8496 cm^3
• Polarizability: 35.24343 Å^3
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -3.08
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 2