methyl 3-chloro-4-{[methyl(thian-4-yl)carbamoyl]amino}benzoate

• ChemBase ID: 395205
• Molecular Formular: C15H19ClN2O3S
• Molecular Mass: 342.84096
• Monoisotopic Mass: 342.08049116
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)N(C1CCSCC1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C15H19ClN2O3S/c1-18(11-5-7-22-8-6-11)15(20)17-13-4-3-10(9-12(13)16)14(19)21-2/h3-4,9,11H,5-8H2,1-2H3,(H,17,20)
• InChIKey: COCXNHPMOVOFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-{[methyl(thian-4-yl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 3-chloro-4-{[methyl(thian-4-yl)carbamoyl]amino}benzoate
• Synonyms: methyl 3-chloro-4-({[methyl(tetrahydro-2H-thiopyran-4-yl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.688142
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7849443
• LogD (pH = 7.4): 2.7849233
• Log P: 2.7849448
• Molar Refractivity: 90.6743 cm^3
• Polarizability: 34.2411 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.74
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4