3-{[2-(dimethylamino)ethyl]sulfamoyl}-4-methoxybenzoic acid

• ChemBase ID: 228750
• Molecular Formular: C12H18N2O5S
• Molecular Mass: 302.34672
• Monoisotopic Mass: 302.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCCN(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCN(C)C)C(=O)O
• InChI: InChI=1S/C12H18N2O5S/c1-14(2)7-6-13-20(17,18)11-8-9(12(15)16)4-5-10(11)19-3/h4-5,8,13H,6-7H2,1-3H3,(H,15,16)
• InChIKey: WPBKAZMLTNYKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylamino)ethyl]sulfamoyl}-4-methoxybenzoic acid
• IUPAC Traditional name: 3-{[2-(dimethylamino)ethyl]sulfamoyl}-4-methoxybenzoic acid
• Synonyms: 3-(2-Dimethylamino-ethylsulfamoyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03966904
• PubChem SID: 164284660
• PubChem CID: 2392364

CALCULATED PROPERTIES

• Acid pKa: 4.0575776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3495646
• LogD (pH = 7.4): -2.5442553
• Log P: -2.3485696
• Molar Refractivity: 74.8511 cm^3
• Polarizability: 29.437735 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.127

Product Information

• Purity: 95%