N-(4-aminocyclohexyl)methanesulfonamide hydrochloride

• ChemBase ID: 277968
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(NC1CCC(N)CC1)C.Cl
• Canonical SMILES: NC1CCC(CC1)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-12(10,11)9-7-4-2-6(8)3-5-7;/h6-7,9H,2-5,8H2,1H3;1H
• InChIKey: HCBNNYJYULWEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminocyclohexyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(4-aminocyclohexyl)methanesulfonamide hydrochloride
• Synonyms: N-(4-aminocyclohexyl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD20233459
• PubChem SID: 164333878
• PubChem CID: 54594800

CALCULATED PROPERTIES

• Acid pKa: 11.743112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0286503
• LogD (pH = 7.4): -3.5742269
• Log P: -1.1283859
• Molar Refractivity: 47.3048 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.824

Product Information

• Purity: 95%