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

• ChemBase ID: 243932
• Molecular Formular: C11H19ClN2O2S
• Molecular Mass: 278.79876
• Monoisotopic Mass: 278.08557654
• SMILES: S(=O)(=O)(NC(CC)C)Cc1cc(N)ccc1.Cl
• Canonical SMILES: CCC(NS(=O)(=O)Cc1cccc(c1)N)C.Cl
• InChI: InChI=1S/C11H18N2O2S.ClH/c1-3-9(2)13-16(14,15)8-10-5-4-6-11(12)7-10;/h4-7,9,13H,3,8,12H2,1-2H3;1H
• InChIKey: LKVLHLKGAZEDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628407
• PubChem SID: 164299842
• PubChem CID: 71757378

CALCULATED PROPERTIES

• Acid pKa: 11.580594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0144998
• LogD (pH = 7.4): 1.0318172
• Log P: 1.0320683
• Molar Refractivity: 66.0918 cm^3
• Polarizability: 25.986572 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%