N,N-dimethyl-3-sulfanylidene-7-oxa-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene-11-sulfonamide

• ChemBase ID: 232268
• Molecular Formular: C10H10N4O3S2
• Molecular Mass: 298.3414
• Monoisotopic Mass: 298.0194322
• SMILES: n12c(n[nH]c2=S)oc2c1cc(S(=O)(=O)N(C)C)cc2
• Canonical SMILES: S=c1[nH]nc2n1c1cc(ccc1o2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H10N4O3S2/c1-13(2)19(15,16)6-3-4-8-7(5-6)14-9(17-8)11-12-10(14)18/h3-5H,1-2H3,(H,12,18)
• InChIKey: GJFBFIDDMMRYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-sulfanylidene-7-oxa-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-11-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-3-sulfanylidene-7-oxa-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-11-sulfonamide
• Synonyms: 3-Thioxo-2,3-dihydro-benzo[4,5]oxazolo[2,3-c][1,2,4]triazole-6-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD04608666
• PubChem SID: 164288178
• PubChem CID: 2115209

CALCULATED PROPERTIES

• Acid pKa: 7.4320903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5643654
• LogD (pH = 7.4): 1.3130652
• Log P: 1.5690323
• Molar Refractivity: 73.1253 cm^3
• Polarizability: 28.690794 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.267

Product Information

• Purity: 95%