N-[(2S)-pyrrolidin-2-ylmethyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 477251
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@@H]1CCNC1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C16H24N4O3S/c21-16(19-11-13-4-2-7-18-13)12-3-1-5-15(9-12)24(22,23)20-14-6-8-17-10-14/h1,3,5,9,13-14,17-18,20H,2,4,6-8,10-11H2,(H,19,21)/t13-,14+/m0/s1
• InChIKey: NEJFNTYKXYXFSL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-pyrrolidin-2-ylmethyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(2S)-pyrrolidin-2-ylmethyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• Synonyms: 3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.041596
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.875962
• LogD (pH = 7.4): -5.580881
• Log P: -1.4786566
• Molar Refractivity: 92.3143 cm^3
• Polarizability: 36.63093 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.12
• LOG S: -2.98
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 5