propan-2-yl 2-chloro-5-[(1,1-dioxo-1λ6-thiomorpholine-4-carbonyl)amino]benzoate

• ChemBase ID: 456909
• Molecular Formular: C15H19ClN2O5S
• Molecular Mass: 374.83976
• Monoisotopic Mass: 374.0703204
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(C(=O)OC(C)C)c(cc2)Cl)CC1
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C15H19ClN2O5S/c1-10(2)23-14(19)12-9-11(3-4-13(12)16)17-15(20)18-5-7-24(21,22)8-6-18/h3-4,9-10H,5-8H2,1-2H3,(H,17,20)
• InChIKey: HGFRDBHLNLEXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-[(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)amino]benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonylamino)benzoate
• Synonyms: isopropyl 2-chloro-5-{[(1,1-dioxidothiomorpholin-4-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3660241
• LogD (pH = 7.4): 1.3660233
• Log P: 1.3660243
• Molar Refractivity: 90.9904 cm^3
• Polarizability: 35.46225 Å^3
• Polar Surface Area: 92.78 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: 1.33
• LOG S: -3.07
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4