propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate

• ChemBase ID: 6285
• Molecular Formular: C16H18ClNO4S
• Molecular Mass: 355.83642
• Monoisotopic Mass: 355.06450674
• SMILES: Clc1c(cc(cc1)NC(=O)C1=C(OCCS1)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1=C(C)OCCS1)C
• InChI: InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
• InChIKey: FMQGUMRNTBJHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate
• Synonyms: 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE

Database IDs

• PubChem SID: 162103410
• PubChem CID: 1385

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.89266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8935635
• LogD (pH = 7.4): 2.8935623
• Log P: 2.8935635
• Molar Refractivity: 95.0938 cm^3
• Polarizability: 35.42886 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.22
• Solubility (Water): 2.13e-02 g/l

DETAILS

DrugBank - DB08682

Drug information: experimental