N-(2-ethoxyethyl)-3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)benzamide

• ChemBase ID: 553715
• Molecular Formular: C16H24FN3O4S
• Molecular Mass: 373.4428632
• Monoisotopic Mass: 373.14715548
• SMILES: S(=O)(=O)(NC[C@H]1NC[C@H](C1)F)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H24FN3O4S/c1-2-24-7-6-18-16(21)12-4-3-5-15(8-12)25(22,23)20-11-14-9-13(17)10-19-14/h3-5,8,13-14,19-20H,2,6-7,9-11H2,1H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: UPHVRVKXOGHWPQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyethyl)-3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)benzamide
• IUPAC Traditional name: N-(2-ethoxyethyl)-3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)benzamide
• Synonyms: N-(2-ethoxyethyl)-3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.96726364
• Log P: -0.12807669
• Molar Refractivity: 92.4412 cm^3
• Polarizability: 36.30859 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.700131
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6735535

供应商提供(Chembridge)

• Log P: 0.44
• LOG S: -2.3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 3