4-isothiocyanato-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzene-1-sulfonamide

• ChemBase ID: 58959
• Molecular Formular: C10H8N4O3S3
• Molecular Mass: 328.39052
• Monoisotopic Mass: 327.97585314
• SMILES: n1snc(NS(=O)(=O)c2ccc(cc2)N=C=S)c1OC
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)Nc1nsnc1OC
• InChI: InChI=1S/C10H8N4O3S3/c1-17-10-9(12-19-13-10)14-20(15,16)8-4-2-7(3-5-8)11-6-18/h2-5H,1H3,(H,12,14)
• InChIKey: VBINOTNIVPBALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzenesulfonamide
• Synonyms: 4-Isothiocyanato-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD16618484
• PubChem SID: 162063722
• PubChem CID: 51342117

CALCULATED PROPERTIES

• Acid pKa: 5.3739133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.589423
• LogD (pH = 7.4): 1.9838754
• Log P: 2.8964317
• Molar Refractivity: 81.8195 cm^3
• Polarizability: 30.454086 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false