1-(3-aminophenyl)-N-(pentan-2-yl)methanesulfonamide hydrochloride

• ChemBase ID: 244038
• Molecular Formular: C12H21ClN2O2S
• Molecular Mass: 292.82534
• Monoisotopic Mass: 292.1012266
• SMILES: S(=O)(=O)(NC(CCC)C)Cc1cc(N)ccc1.Cl
• Canonical SMILES: CCCC(NS(=O)(=O)Cc1cccc(c1)N)C.Cl
• InChI: InChI=1S/C12H20N2O2S.ClH/c1-3-5-10(2)14-17(15,16)9-11-6-4-7-12(13)8-11;/h4,6-8,10,14H,3,5,9,13H2,1-2H3;1H
• InChIKey: BRASOVRWYVFAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-N-(pentan-2-yl)methanesulfonamide hydrochloride
• IUPAC Traditional name: 1-(3-aminophenyl)-N-(pentan-2-yl)methanesulfonamide hydrochloride
• Synonyms: 1-(3-aminophenyl)-N-(pentan-2-yl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22628429
• PubChem SID: 164299948
• PubChem CID: 71757396

CALCULATED PROPERTIES

• Acid pKa: 11.424562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4606029
• LogD (pH = 7.4): 1.476395
• Log P: 1.476637
• Molar Refractivity: 70.6928 cm^3
• Polarizability: 27.825207 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%