3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-(5-methanesulfonyl-2-methylphenyl)urea

• ChemBase ID: 587841
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(S(=O)(=O)C)ccc2C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O5S2/c1-4-17(12-7-8-24(21,22)10-12)15(18)16-14-9-13(23(3,19)20)6-5-11(14)2/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,16,18)
• InChIKey: CLAFEQBMMDKACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-(5-methanesulfonyl-2-methylphenyl)urea
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18461575
• LogD (pH = 7.4): -0.18461674
• Log P: -0.18461572
• Molar Refractivity: 93.7355 cm^3
• Polarizability: 36.841805 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.1
• LOG S: -2.3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4