N-(pyrrolidin-3-yl)-3-{[3-(1H-1,2,3-triazol-1-yl)propyl]sulfamoyl}benzamide

• ChemBase ID: 763752
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCCn1nncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCn1nncc1)NC1CNCC1
• InChI: InChI=1S/C16H22N6O3S/c23-16(20-14-5-7-17-12-14)13-3-1-4-15(11-13)26(24,25)19-6-2-9-22-10-8-18-21-22/h1,3-4,8,10-11,14,17,19H,2,5-7,9,12H2,(H,20,23)
• InChIKey: XLBPNIZFAFTVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.770785
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8606205
• LogD (pH = 7.4): -3.3731337
• Log P: -1.3929737
• Molar Refractivity: 108.5935 cm^3
• Polarizability: 37.72459 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.25
• LOG S: -3.06
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 7