(benzylsulfamoyl)[3-(4-methoxyphenyl)propyl]amine

• ChemBase ID: 758780
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H22N2O3S/c1-22-17-11-9-15(10-12-17)8-5-13-18-23(20,21)19-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3
• InChIKey: YFIYFEDMMCBPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)[3-(4-methoxyphenyl)propyl]amine
• IUPAC Traditional name: (benzylsulfamoyl)[3-(4-methoxyphenyl)propyl]amine
• Synonyms: N-benzyl-N'-[3-(4-methoxyphenyl)propyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.480552
• LogD (pH = 7.4): 2.4804635
• Log P: 2.4805532
• Molar Refractivity: 91.6794 cm^3
• Polarizability: 36.560585 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.35
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7