ethyl 2-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-4,5-bis(2-methoxyethoxy)benzoate

• ChemBase ID: 81789
• Molecular Formular: C20H28ClN3O8S
• Molecular Mass: 505.96962
• Monoisotopic Mass: 505.12856355
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1cc(c(cc1C(=O)OCC)OCCOC)OCCOC
• Canonical SMILES: COCCOc1cc(NS(=O)(=O)c2c(C)nn(c2Cl)C)c(cc1OCCOC)C(=O)OCC
• InChI: InChI=1S/C20H28ClN3O8S/c1-6-30-20(25)14-11-16(31-9-7-28-4)17(32-10-8-29-5)12-15(14)23-33(26,27)18-13(2)22-24(3)19(18)21/h11-12,23H,6-10H2,1-5H3
• InChIKey: JQNPUMTVYHCRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-4,5-bis(2-methoxyethoxy)benzoate
• IUPAC Traditional name: ethyl 2-(5-chloro-1,3-dimethylpyrazole-4-sulfonamido)-4,5-bis(2-methoxyethoxy)benzoate
• Synonyms: ethyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]amino}-4,5-bis(2-methoxyethoxy)benzoate

Database IDs

• MDL Number: MFCD02682087
• PubChem SID: 162068908
• PubChem CID: 2777756

CALCULATED PROPERTIES

• Acid pKa: 5.7180805
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.1136031
• LogD (pH = 7.4): 0.41106322
• Log P: 1.2901881
• Molar Refractivity: 132.9783 cm^3
• Polarizability: 47.761482 Å^3
• Polar Surface Area: 127.21 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false