3-[(2-acetamidoethyl)sulfamoyl]-N-(2-methoxypropyl)benzamide

• ChemBase ID: 488054
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(OC)C)ccc1)NCCNC(=O)C
• Canonical SMILES: COC(CNC(=O)c1cccc(c1)S(=O)(=O)NCCNC(=O)C)C
• InChI: InChI=1S/C15H23N3O5S/c1-11(23-3)10-17-15(20)13-5-4-6-14(9-13)24(21,22)18-8-7-16-12(2)19/h4-6,9,11,18H,7-8,10H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: QFCJXXZEJKRLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-acetamidoethyl)sulfamoyl]-N-(2-methoxypropyl)benzamide
• IUPAC Traditional name: 3-[(2-acetamidoethyl)sulfamoyl]-N-(2-methoxypropyl)benzamide
• Synonyms: 3-({[2-(acetylamino)ethyl]amino}sulfonyl)-N-(2-methoxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8800745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7312849
• LogD (pH = 7.4): -0.7325402
• Log P: -0.7312687
• Molar Refractivity: 89.9436 cm^3
• Polarizability: 35.173717 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.59
• LOG S: -2.61
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 8