2-(adamantan-1-yl)-2-[4-(propan-2-yl)benzenesulfonamido]acetic acid

• ChemBase ID: 232881
• Molecular Formular: C21H29NO4S
• Molecular Mass: 391.52426
• Monoisotopic Mass: 391.18172941
• SMILES: S(=O)(=O)(NC(C12CC3CC(C2)CC(C1)C3)C(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)NC(C12CC3CC(C2)CC(C1)C3)C(=O)O)C
• InChI: InChI=1S/C21H29NO4S/c1-13(2)17-3-5-18(6-4-17)27(25,26)22-19(20(23)24)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16,19,22H,7-12H2,1-2H3,(H,23,24)
• InChIKey: NVHWFSUIZAQYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-2-[4-(propan-2-yl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: adamantan-1-yl(4-isopropylbenzenesulfonamido)acetic acid
• Synonyms: Adamantan-1-yl-(4-isopropyl-benzenesulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD04629617
• PubChem SID: 164288791
• PubChem CID: 3704451

CALCULATED PROPERTIES

• Acid pKa: 3.385941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.062774
• LogD (pH = 7.4): 0.75694233
• Log P: 4.163791
• Molar Refractivity: 103.3178 cm^3
• Polarizability: 41.488052 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.393

Product Information

• Purity: 95%