4-[(pyridin-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide

• ChemBase ID: 788499
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(NCc1ncccc1)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccccn1)N[C@@H]1CNCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-15-8-10-18-11-15)13-4-6-16(7-5-13)25(23,24)20-12-14-3-1-2-9-19-14/h1-7,9,15,18,20H,8,10-12H2,(H,21,22)/t15-/m0/s1
• InChIKey: CQHYZEXNEDUOSZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyridin-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 4-[(pyridin-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• Synonyms: 4-{[(2-pyridinylmethyl)amino]sulfonyl}-N-[(3S)-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.765625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1979477
• LogD (pH = 7.4): -2.6927648
• Log P: -0.71508706
• Molar Refractivity: 94.3122 cm^3
• Polarizability: 37.156498 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.16
• LOG S: -1.98
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5