N-methyl-2-{4-[2-(thiophene-2-sulfonamido)acetyl]morpholin-3-yl}acetamide

• ChemBase ID: 336571
• Molecular Formular: C13H19N3O5S2
• Molecular Mass: 361.43706
• Monoisotopic Mass: 361.07661272
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C(CC(=O)NC)COCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H19N3O5S2/c1-14-11(17)7-10-9-21-5-4-16(10)12(18)8-15-23(19,20)13-3-2-6-22-13/h2-3,6,10,15H,4-5,7-9H2,1H3,(H,14,17)
• InChIKey: AFFHODHXAZCARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[2-(thiophene-2-sulfonamido)acetyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-[2-(thiophene-2-sulfonamido)acetyl]morpholin-3-yl}acetamide
• Synonyms: N-methyl-2-{4-[N-(2-thienylsulfonyl)glycyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1594266
• LogD (pH = 7.4): -1.175213
• Log P: -1.1592205
• Molar Refractivity: 83.3261 cm^3
• Polarizability: 33.465103 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -2.38
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5