N-[(1-aminocyclohexyl)methyl]-2,5-dichlorothiophene-3-sulfonamide hydrochloride

• ChemBase ID: 243083
• Molecular Formular: C11H17Cl3N2O2S2
• Molecular Mass: 379.75388
• Monoisotopic Mass: 377.97970283
• SMILES: c1(S(=O)(=O)NCC2(N)CCCCC2)c(sc(c1)Cl)Cl.Cl
• Canonical SMILES: NC1(CCCCC1)CNS(=O)(=O)c1cc(sc1Cl)Cl.Cl
• InChI: InChI=1S/C11H16Cl2N2O2S2.ClH/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11;/h6,15H,1-5,7,14H2;1H
• InChIKey: GNRMANGXTGIRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578582
• PubChem SID: 164298993
• PubChem CID: 71757155

CALCULATED PROPERTIES

• Acid pKa: 7.9473395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21188402
• LogD (pH = 7.4): 1.5777907
• Log P: 2.1721344
• Molar Refractivity: 77.0014 cm^3
• Polarizability: 32.00242 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.705

Product Information

• Purity: 95%