N-[2-(pyridin-2-yl)ethyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 615659
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NCCc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1)NCCc1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c23-18(21-11-8-15-5-1-2-9-20-15)14-4-3-6-17(12-14)26(24,25)22-16-7-10-19-13-16/h1-6,9,12,16,19,22H,7-8,10-11,13H2,(H,21,23)/t16-/m1/s1
• InChIKey: WQIRDPWJKWUCRI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-2-yl)ethyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[2-(pyridin-2-yl)ethyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• Synonyms: N-(2-pyridin-2-ylethyl)-3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144102
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9605348
• LogD (pH = 7.4): -2.0300841
• Log P: -0.21122874
• Molar Refractivity: 99.0116 cm^3
• Polarizability: 38.99345 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.35
• LOG S: -2.24
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6