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

• ChemBase ID: 620802
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCc1nccs1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1nccs1)NC1CNCC1
• InChI: InChI=1S/C16H20N4O3S2/c21-16(20-13-4-6-17-11-13)12-2-1-3-14(10-12)25(22,23)19-7-5-15-18-8-9-24-15/h1-3,8-10,13,17,19H,4-7,11H2,(H,20,21)
• InChIKey: ZJJYXQHZCPLSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.07621
• LogD (pH = 7.4): -2.5881944
• Log P: -0.6084943
• Molar Refractivity: 96.2261 cm^3
• Polarizability: 37.725456 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