4-amino-N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)benzene-1-sulfonamide

• ChemBase ID: 236016
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: S(=O)(=O)(NC(C1C2CC(C1)CC2)C)c1ccc(N)cc1
• Canonical SMILES: CC(C1CC2CC1CC2)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C15H22N2O2S/c1-10(15-9-11-2-3-12(15)8-11)17-20(18,19)14-6-4-13(16)5-7-14/h4-7,10-12,15,17H,2-3,8-9,16H2,1H3
• InChIKey: ZGICLUUQRQJGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)benzenesulfonamide
• Synonyms: 4-amino-N-(1-bicyclo[2.2.1]hept-2-ylethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD08273535
• PubChem SID: 164291926
• PubChem CID: 3835306

CALCULATED PROPERTIES

• Acid pKa: 10.927532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1703203
• LogD (pH = 7.4): 2.1705105
• Log P: 2.1706285
• Molar Refractivity: 80.6708 cm^3
• Polarizability: 31.858154 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%