3-[N-methyl3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]propanamide

• ChemBase ID: 534050
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C#N)CCC2)ccc1)N(CCC(=O)N)C
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N(CCC(=O)N)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(9-7-16(19)22)26(24,25)15-6-2-5-14(10-15)17(23)21-8-3-4-13(11-18)12-21/h2,5-6,10,13H,3-4,7-9,12H2,1H3,(H2,19,22)
• InChIKey: LCHSABHYVMZCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-methyl3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]propanamide
• IUPAC Traditional name: 3-[N-methyl3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]propanamide
• Synonyms: N~3~-({3-[(3-cyanopiperidin-1-yl)carbonyl]phenyl}sulfonyl)-N~3~-methyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48035857
• LogD (pH = 7.4): -0.48035845
• Log P: -0.48035845
• Molar Refractivity: 96.6945 cm^3
• Polarizability: 37.270588 Å^3
• Polar Surface Area: 124.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.07
• LOG S: -2.62
• Polar Surface Area: 124.57 Å^2
• Rotatable Bonds: 5