N-(2-aminoethyl)-3-{[1-(4-fluorophenyl)propyl]sulfamoyl}benzamide

• ChemBase ID: 754521
• Molecular Formular: C18H22FN3O3S
• Molecular Mass: 379.4489832
• Monoisotopic Mass: 379.1365908
• SMILES: S(=O)(=O)(NC(c1ccc(cc1)F)CC)c1cc(C(=O)NCCN)ccc1
• Canonical SMILES: NCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccc(cc1)F)CC
• InChI: InChI=1S/C18H22FN3O3S/c1-2-17(13-6-8-15(19)9-7-13)22-26(24,25)16-5-3-4-14(12-16)18(23)21-11-10-20/h3-9,12,17,22H,2,10-11,20H2,1H3,(H,21,23)
• InChIKey: AEJIZUVFIQVHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-{[1-(4-fluorophenyl)propyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-{[1-(4-fluorophenyl)propyl]sulfamoyl}benzamide
• Synonyms: N-(2-aminoethyl)-3-({[1-(4-fluorophenyl)propyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939049
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0529956
• LogD (pH = 7.4): 0.14832938
• Log P: 1.5240442
• Molar Refractivity: 98.8093 cm^3
• Polarizability: 38.454567 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -3.61
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7