N-[(1-aminocyclohexyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride

• ChemBase ID: 243194
• Molecular Formular: C12H22ClN3O3S
• Molecular Mass: 323.83938
• Monoisotopic Mass: 323.10704026
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCC1(N)CCCCC1.Cl
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCC1(N)CCCCC1)C.Cl
• InChI: InChI=1S/C12H21N3O3S.ClH/c1-9-11(10(2)18-15-9)19(16,17)14-8-12(13)6-4-3-5-7-12;/h14H,3-8,13H2,1-2H3;1H
• InChIKey: QONOARJHCBAILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-aminocyclohexyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride
• IUPAC Traditional name: N-[(1-aminocyclohexyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride
• Synonyms: N-[(1-aminocyclohexyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD18914348
• PubChem SID: 164299104
• PubChem CID: 71757194

CALCULATED PROPERTIES

• Acid pKa: 8.4228525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5181992
• LogD (pH = 7.4): -1.356497
• Log P: -0.43439332
• Molar Refractivity: 73.1494 cm^3
• Polarizability: 28.877705 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%