2-amino-5-methanesulfonyl-4-methoxybenzamide

• ChemBase ID: 282180
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1(S(=O)(=O)C)cc(c(cc1OC)N)C(=O)N
• Canonical SMILES: COc1cc(N)c(cc1S(=O)(=O)C)C(=O)N
• InChI: InChI=1S/C9H12N2O4S/c1-15-7-4-6(10)5(9(11)12)3-8(7)16(2,13)14/h3-4H,10H2,1-2H3,(H2,11,12)
• InChIKey: VETNONILBYXPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methanesulfonyl-4-methoxybenzamide
• IUPAC Traditional name: 2-amino-5-methanesulfonyl-4-methoxybenzamide
• Synonyms: 2-amino-5-methanesulfonyl-4-methoxybenzamide

Database IDs

• MDL Number: MFCD17167274
• PubChem SID: 180667711
• PubChem CID: 50989186

CALCULATED PROPERTIES

• Acid pKa: 14.127731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67240477
• LogD (pH = 7.4): -0.6724025
• Log P: -0.67240256
• Molar Refractivity: 60.3036 cm^3
• Polarizability: 22.921303 Å^3
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.081

Product Information

• Purity: 95%