N-[(2S)-pyrrolidin-2-ylmethyl]-3-[(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 670727
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(NCc1nccs1)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nccs1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C16H20N4O3S2/c21-16(19-10-13-4-2-6-17-13)12-3-1-5-14(9-12)25(22,23)20-11-15-18-7-8-24-15/h1,3,5,7-9,13,17,20H,2,4,6,10-11H2,(H,19,21)/t13-/m0/s1
• InChIKey: OJEHNYLLMGGDRT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-pyrrolidin-2-ylmethyl]-3-[(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(2S)-pyrrolidin-2-ylmethyl]-3-[(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-[(2S)-pyrrolidin-2-ylmethyl]-3-{[(1,3-thiazol-2-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.782834
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7981942
• LogD (pH = 7.4): -2.378161
• Log P: -0.4121959
• Molar Refractivity: 96.1713 cm^3
• Polarizability: 37.72561 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: 1.09
• LOG S: -2.9
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6