4-methoxy-3-{[3-(morpholin-4-yl)propyl]sulfamoyl}benzoic acid

• ChemBase ID: 228745
• Molecular Formular: C15H22N2O6S
• Molecular Mass: 358.40998
• Monoisotopic Mass: 358.11985743
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCCN1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H22N2O6S/c1-22-13-4-3-12(15(18)19)11-14(13)24(20,21)16-5-2-6-17-7-9-23-10-8-17/h3-4,11,16H,2,5-10H2,1H3,(H,18,19)
• InChIKey: ASEODXGAPXXLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[3-(morpholin-4-yl)propyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-methoxy-3-{[3-(morpholin-4-yl)propyl]sulfamoyl}benzoic acid
• Synonyms: 4-Methoxy-3-(3-morpholin-4-yl-propylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03653093
• PubChem SID: 164284655
• PubChem CID: 2376083

CALCULATED PROPERTIES

• Acid pKa: 4.0368023
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9208606
• LogD (pH = 7.4): -2.9330976
• Log P: -1.8908525
• Molar Refractivity: 88.791 cm^3
• Polarizability: 34.946964 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.928

Product Information

• Purity: 95%