N-cyclopropyl-3-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]sulfamoyl}benzamide

• ChemBase ID: 454435
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](O)COC1)CC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H22N2O5S/c1-2-18(14-9-23-10-15(14)19)24(21,22)13-5-3-4-11(8-13)16(20)17-12-6-7-12/h3-5,8,12,14-15,19H,2,6-7,9-10H2,1H3,(H,17,20)/t14-,15-/m0/s1
• InChIKey: YTBMMAKADCXWER-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclopropyl-3-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]sulfamoyl}benzamide
• Synonyms: N-cyclopropyl-3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1342491
• LogD (pH = 7.4): 0.13424894
• Log P: 0.13424924
• Molar Refractivity: 88.6514 cm^3
• Polarizability: 34.958736 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.4
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5