2-{[4-(aminomethyl)phenyl]methanesulfonamido}propanamide

• ChemBase ID: 276280
• Molecular Formular: C11H17N3O3S
• Molecular Mass: 271.33598
• Monoisotopic Mass: 271.09906242
• SMILES: S(=O)(=O)(NC(C(=O)N)C)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CS(=O)(=O)NC(C(=O)N)C
• InChI: InChI=1S/C11H17N3O3S/c1-8(11(13)15)14-18(16,17)7-10-4-2-9(6-12)3-5-10/h2-5,8,14H,6-7,12H2,1H3,(H2,13,15)
• InChIKey: ZHYNINLADZDCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(aminomethyl)phenyl]methanesulfonamido}propanamide
• IUPAC Traditional name: 2-{[4-(aminomethyl)phenyl]methanesulfonamido}propanamide
• Synonyms: 2-({[4-(aminomethyl)phenyl]methane}sulfonamido)propanamide

Database IDs

• MDL Number: MFCD12431864
• PubChem SID: 164332190
• PubChem CID: 43545578

CALCULATED PROPERTIES

• Acid pKa: 10.015313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0543904
• LogD (pH = 7.4): -3.094211
• Log P: -1.4838134
• Molar Refractivity: 68.5741 cm^3
• Polarizability: 27.610228 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.885

Product Information

• Purity: 95%