N-(adamantan-1-yl)-4-aminobenzene-1-sulfonamide

• ChemBase ID: 24561
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: S(=O)(=O)(NC12CC3CC(C2)CC(C1)C3)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H22N2O2S/c17-14-1-3-15(4-2-14)21(19,20)18-16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13,18H,5-10,17H2
• InChIKey: OYQKPHYUBCDZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-4-aminobenzene-1-sulfonamide
• IUPAC Traditional name: N-(adamantan-1-yl)-4-aminobenzenesulfonamide
• Synonyms: N-1-Adamantyl-4-aminobenzenesulfonamide

Database IDs

• MDL Number: MFCD00276897
• PubChem SID: 160987868
• PubChem CID: 593568

CALCULATED PROPERTIES

• Acid pKa: 10.917169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.065125
• LogD (pH = 7.4): 2.0653124
• Log P: 2.065433
• Molar Refractivity: 83.4298 cm^3
• Polarizability: 32.972607 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false