N,N'-bis(4-sulfamoylphenyl)propanediamide

• ChemBase ID: 230729
• Molecular Formular: C15H16N4O6S2
• Molecular Mass: 412.44074
• Monoisotopic Mass: 412.05112625
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CC(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)CC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H16N4O6S2/c16-26(22,23)12-5-1-10(2-6-12)18-14(20)9-15(21)19-11-3-7-13(8-4-11)27(17,24)25/h1-8H,9H2,(H,18,20)(H,19,21)(H2,16,22,23)(H2,17,24,25)
• InChIKey: UAQJTBSUHBZPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(4-sulfamoylphenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(4-sulfamoylphenyl)propanediamide
• Synonyms: N,N'-Bis-(4-sulfamoyl-phenyl)-malonamide

Database IDs

• CAS Number: 4354-82-9
• MDL Number: MFCD03964647
• PubChem SID: 164286639
• PubChem CID: 361072

CALCULATED PROPERTIES

• Acid pKa: 9.9708185
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.25046495
• LogD (pH = 7.4): -0.251485
• Log P: -0.25045192
• Molar Refractivity: 99.8582 cm^3
• Polarizability: 38.57214 Å^3
• Polar Surface Area: 178.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.965

Product Information

• Purity: 95%