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

• ChemBase ID: 232517
• Molecular Formular: C19H25NO4S
• Molecular Mass: 363.4711
• Monoisotopic Mass: 363.15042929
• SMILES: S(=O)(=O)(NC(C12CC3CC(C1)CC(C2)C3)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H25NO4S/c1-12(19-9-13-5-14(10-19)7-15(6-13)11-19)20-25(23,24)17-4-2-3-16(8-17)18(21)22/h2-4,8,12-15,20H,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: YRPLXDPMRJTNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(adamantan-1-yl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(adamantan-1-yl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 3-({[1-(1-adamantyl)ethyl]amino}sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD04615231
• PubChem SID: 164288427
• PubChem CID: 3811655

CALCULATED PROPERTIES

• Acid pKa: 3.7452934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.547948
• LogD (pH = 7.4): 0.015751867
• Log P: 3.3030002
• Molar Refractivity: 94.9721 cm^3
• Polarizability: 37.864193 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.719

Product Information

• Purity: 95%