3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 466000
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NCCc2nccs2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1)NCCc1nccs1
• InChI: InChI=1S/C16H20N4O3S2/c21-16(19-7-5-15-18-8-9-24-15)12-2-1-3-14(10-12)25(22,23)20-13-4-6-17-11-13/h1-3,8-10,13,17,20H,4-7,11H2,(H,19,21)/t13-/m1/s1
• InChIKey: UCUNQLSOVGLPET-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• Synonyms: 3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1441
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0487626
• LogD (pH = 7.4): -2.1613443
• Log P: -0.34306815
• Molar Refractivity: 96.2261 cm^3
• Polarizability: 37.72546 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: 1.02
• LOG S: -2.85
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6