N-[3-(4-methylbenzenesulfonamido)propyl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 853180
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H22N2O5S2/c1-12-3-5-14(6-4-12)24(21,22)17-9-2-8-16-15(18)13-7-10-23(19,20)11-13/h3-6,13,17H,2,7-11H2,1H3,(H,16,18)
• InChIKey: YUCZMBVVZJFGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzenesulfonamido)propyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methylbenzenesulfonamido)propyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59060645
• LogD (pH = 7.4): -0.59098274
• Log P: -0.59060156
• Molar Refractivity: 91.763 cm^3
• Polarizability: 36.853672 Å^3
• Polar Surface Area: 109.41 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: -0.42
• LOG S: -2.88
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 6