4-amino-N-(4-hydroxycyclohexyl)benzene-1-sulfonamide

• ChemBase ID: 254865
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(NC1CCC(CC1)O)c1ccc(N)cc1
• Canonical SMILES: OC1CCC(CC1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H18N2O3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-2,7-8,10-11,14-15H,3-6,13H2
• InChIKey: VKVIEHIBAUUKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-hydroxycyclohexyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-hydroxycyclohexyl)benzenesulfonamide
• Synonyms: 4-amino-N-(4-hydroxycyclohexyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09733638
• PubChem SID: 164310775
• PubChem CID: 252545

CALCULATED PROPERTIES

• Acid pKa: 10.927538
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.38624445
• LogD (pH = 7.4): 0.38646033
• Log P: 0.3865787
• Molar Refractivity: 70.4967 cm^3
• Polarizability: 27.713018 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.012

Product Information

• Purity: 95%