3-[(2-acetamidoethyl)sulfamoyl]-N-(oxan-3-ylmethyl)benzamide

• ChemBase ID: 339898
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2COCCC2)ccc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNS(=O)(=O)c1cccc(c1)C(=O)NCC1CCCOC1
• InChI: InChI=1S/C17H25N3O5S/c1-13(21)18-7-8-20-26(23,24)16-6-2-5-15(10-16)17(22)19-11-14-4-3-9-25-12-14/h2,5-6,10,14,20H,3-4,7-9,11-12H2,1H3,(H,18,21)(H,19,22)
• InChIKey: OZNVFBOKFBXBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-acetamidoethyl)sulfamoyl]-N-(oxan-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(2-acetamidoethyl)sulfamoyl]-N-(oxan-3-ylmethyl)benzamide
• Synonyms: 3-({[2-(acetylamino)ethyl]amino}sulfonyl)-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880224
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6375409
• LogD (pH = 7.4): -0.63879573
• Log P: -0.6375246
• Molar Refractivity: 97.676 cm^3
• Polarizability: 38.117687 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.55
• LOG S: -2.84
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 7