5-sulfamoyl-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase ID: 242637
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: S(=O)(=O)(c1cc2c(OC(C(=O)N)C2)cc1)N
• Canonical SMILES: NC(=O)C1Oc2c(C1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O4S/c10-9(12)8-4-5-3-6(16(11,13)14)1-2-7(5)15-8/h1-3,8H,4H2,(H2,10,12)(H2,11,13,14)
• InChIKey: RPPDBXHFJOMHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoyl-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-sulfamoyl-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: 5-sulfamoyl-2,3-dihydro-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD21225404
• PubChem SID: 164298547
• PubChem CID: 65373863

CALCULATED PROPERTIES

• Acid pKa: 10.444748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6555136
• LogD (pH = 7.4): -0.655856
• Log P: -0.6555092
• Molar Refractivity: 55.6408 cm^3
• Polarizability: 22.408886 Å^3
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -1.071

Product Information

• Purity: 95%