3-{[1-(adamantan-1-yl)ethyl]sulfamoyl}-4-methoxybenzoic acid

• ChemBase ID: 232555
• Molecular Formular: C20H27NO5S
• Molecular Mass: 393.49708
• Monoisotopic Mass: 393.16099397
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NC(C12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(C12CC3CC(C2)CC(C1)C3)C)C(=O)O
• InChI: InChI=1S/C20H27NO5S/c1-12(20-9-13-5-14(10-20)7-15(6-13)11-20)21-27(24,25)18-8-16(19(22)23)3-4-17(18)26-2/h3-4,8,12-15,21H,5-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: DQZJWLUGBTYYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(adamantan-1-yl)ethyl]sulfamoyl}-4-methoxybenzoic acid
• IUPAC Traditional name: 3-{[1-(adamantan-1-yl)ethyl]sulfamoyl}-4-methoxybenzoic acid
• Synonyms: 3-(1-Adamantan-1-yl-ethylsulfamoyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD04614081
• PubChem SID: 164288465
• PubChem CID: 3747291

CALCULATED PROPERTIES

• Acid pKa: 4.05765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6910883
• LogD (pH = 7.4): 0.018191833
• Log P: 3.145329
• Molar Refractivity: 101.4353 cm^3
• Polarizability: 40.406193 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.335

Product Information

• Purity: 95%