N-(1,1-dioxo-1λ6-thian-4-yl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 853898
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C)CC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H23N3O4S/c1-12-3-4-13(11-15(12)20-8-7-18-17(20)22)16(21)19(2)14-5-9-25(23,24)10-6-14/h3-4,11,14H,5-10H2,1-2H3,(H,18,22)
• InChIKey: LZCCSVLKUGEFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5549152
• LogD (pH = 7.4): -0.554915
• Log P: -0.554915
• Molar Refractivity: 95.3843 cm^3
• Polarizability: 36.621136 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.51
• LOG S: -1.89
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3