3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 762996
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cnccc2)ccc1)NCCc1occc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccco1)NCc1cccnc1
• InChI: InChI=1S/C19H19N3O4S/c23-19(21-14-15-4-2-9-20-13-15)16-5-1-7-18(12-16)27(24,25)22-10-8-17-6-3-11-26-17/h1-7,9,11-13,22H,8,10,14H2,(H,21,23)
• InChIKey: YSTQBLFMRWYCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-({[2-(2-furyl)ethyl]amino}sulfonyl)-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8826065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1562049
• LogD (pH = 7.4): 1.2264714
• Log P: 1.2287492
• Molar Refractivity: 101.4123 cm^3
• Polarizability: 39.14398 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -2.38
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7