(9S)-N-{4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl}-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 210925
• Molecular Formular: C21H22N6O4S3
• Molecular Mass: 518.63218
• Monoisotopic Mass: 518.08646621
• SMILES: S(=O)(=O)(Nc1c(nsn1)OC)c1ccc(NC(=S)N2CC3c4n(c(=O)ccc4)C[C@@H](C2)C3)cc1
• Canonical SMILES: COc1nsnc1NS(=O)(=O)c1ccc(cc1)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N6O4S3/c1-31-20-19(23-33-24-20)25-34(29,30)16-7-5-15(6-8-16)22-21(32)26-10-13-9-14(12-26)17-3-2-4-18(28)27(17)11-13/h2-8,13-14H,9-12H2,1H3,(H,22,32)(H,23,25)
• InChIKey: MRQNJLSAPXCBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-N-{4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (9S)-N-{4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164266835
• PubChem CID: 16403560

CALCULATED PROPERTIES

• Acid pKa: 5.4012446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7338748
• LogD (pH = 7.4): 1.1134443
• Log P: 2.029018
• Molar Refractivity: 138.3155 cm^3
• Polarizability: 51.06841 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds