2-[3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]-N,N-dimethylacetamide

• ChemBase ID: 686012
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCC(=O)N(C)C)c1cc(C(=O)N2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(2)16(22)11-19-26(24,25)15-7-3-6-14(9-15)17(23)21-8-4-5-13(10-18)12-21/h3,6-7,9,13,19H,4-5,8,11-12H2,1-2H3
• InChIKey: QWSYGMNMBBIEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]-N,N-dimethylacetamide
• Synonyms: N~2~-({3-[(3-cyanopiperidin-1-yl)carbonyl]phenyl}sulfonyl)-N~1~,N~1~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.853059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4937123
• LogD (pH = 7.4): -0.4950481
• Log P: -0.49369514
• Molar Refractivity: 96.8918 cm^3
• Polarizability: 37.270683 Å^3
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.36
• LOG S: -2.37
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 4