3-{[4-chloro-3-(morpholine-4-sulfonyl)phenyl]sulfamoyl}-4-methoxybenzoic acid

• ChemBase ID: 232569
• Molecular Formular: C18H19ClN2O8S2
• Molecular Mass: 490.93506
• Monoisotopic Mass: 490.02713526
• SMILES: S(=O)(=O)(c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)ccc1Cl)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)Cl)C(=O)O
• InChI: InChI=1S/C18H19ClN2O8S2/c1-28-15-5-2-12(18(22)23)10-17(15)30(24,25)20-13-3-4-14(19)16(11-13)31(26,27)21-6-8-29-9-7-21/h2-5,10-11,20H,6-9H2,1H3,(H,22,23)
• InChIKey: YTDDALZPKHJNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-chloro-3-(morpholine-4-sulfonyl)phenyl]sulfamoyl}-4-methoxybenzoic acid
• IUPAC Traditional name: 3-{[4-chloro-3-(morpholine-4-sulfonyl)phenyl]sulfamoyl}-4-methoxybenzoic acid
• Synonyms: 3-({[4-chloro-3-(morpholin-4-ylsulfonyl)phenyl]amino}sulfonyl)-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD04614078
• PubChem SID: 164288479
• PubChem CID: 3870494

CALCULATED PROPERTIES

• Acid pKa: 4.0552444
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.070017755
• LogD (pH = 7.4): -2.18071
• Log P: 1.3997499
• Molar Refractivity: 112.4402 cm^3
• Polarizability: 44.817142 Å^3
• Polar Surface Area: 139.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 2.054

Product Information

• Purity: 95%