3-(pyrrolidine-1-carbonyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 570621
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCCn1ncnc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCn1cncn1)N1CCCC1
• InChI: InChI=1S/C16H21N5O3S/c22-16(20-8-1-2-9-20)14-5-3-6-15(11-14)25(23,24)19-7-4-10-21-13-17-12-18-21/h3,5-6,11-13,19H,1-2,4,7-10H2
• InChIKey: CUJFCFPPOXZHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.108493075
• Log P: 0.10976357
• Molar Refractivity: 106.5573 cm^3
• Polarizability: 36.190437 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.881483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10950254

供应商提供(Chembridge)

• Log P: -0.52
• LOG S: -2.72
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1