2-[4-(propan-2-yl)morpholin-2-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 344651
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CC2CN(C(C)C)CCO2)cc1)N
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H25N3O4S/c1-12(2)19-7-8-23-14(11-19)9-16(20)18-10-13-3-5-15(6-4-13)24(17,21)22/h3-6,12,14H,7-11H2,1-2H3,(H,18,20)(H2,17,21,22)
• InChIKey: RKGWURGENQRCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)morpholin-2-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(4-isopropylmorpholin-2-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-(4-isopropylmorpholin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.218268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.80611
• LogD (pH = 7.4): -0.13720597
• Log P: 0.26705244
• Molar Refractivity: 92.1736 cm^3
• Polarizability: 36.749 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.56
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6