N-[(1-aminocyclohexyl)methyl]thiophene-2-sulfonamide hydrochloride

• ChemBase ID: 242893
• Molecular Formular: C11H19ClN2O2S2
• Molecular Mass: 310.86376
• Monoisotopic Mass: 310.05764754
• SMILES: S(=O)(=O)(c1sccc1)NCC1(N)CCCCC1.Cl
• Canonical SMILES: NC1(CCCCC1)CNS(=O)(=O)c1cccs1.Cl
• InChI: InChI=1S/C11H18N2O2S2.ClH/c12-11(6-2-1-3-7-11)9-13-17(14,15)10-5-4-8-16-10;/h4-5,8,13H,1-3,6-7,9,12H2;1H
• InChIKey: GYVABRXLCJFHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-aminocyclohexyl)methyl]thiophene-2-sulfonamide hydrochloride
• IUPAC Traditional name: N-[(1-aminocyclohexyl)methyl]thiophene-2-sulfonamide hydrochloride
• Synonyms: N-[(1-aminocyclohexyl)methyl]thiophene-2-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22578538
• PubChem SID: 164298803
• PubChem CID: 71757106

CALCULATED PROPERTIES

• Acid pKa: 8.822854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3048925
• LogD (pH = 7.4): -0.31953102
• Log P: 0.84491146
• Molar Refractivity: 68.2319 cm^3
• Polarizability: 28.00694 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%