N-[3-(4-methylbenzenesulfonamido)propyl]-2-(morpholin-2-yl)acetamide

• ChemBase ID: 608871
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)CC1OCCNC1
• Canonical SMILES: O=C(CC1OCCNC1)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H25N3O4S/c1-13-3-5-15(6-4-13)24(21,22)19-8-2-7-18-16(20)11-14-12-17-9-10-23-14/h3-6,14,17,19H,2,7-12H2,1H3,(H,18,20)
• InChIKey: VCAAROCYGIRQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzenesulfonamido)propyl]-2-(morpholin-2-yl)acetamide
• IUPAC Traditional name: N-[3-(4-methylbenzenesulfonamido)propyl]-2-(morpholin-2-yl)acetamide
• Synonyms: N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-morpholin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.408626
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7815192
• LogD (pH = 7.4): -1.0929394
• Log P: -0.13576527
• Molar Refractivity: 91.9912 cm^3
• Polarizability: 36.679035 Å^3
• Polar Surface Area: 96.53 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: -0.41
• LOG S: -2.75
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7