(2S)-2-methyl-4-(4-methylbenzenesulfonyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 202689
• Molecular Formular: C21H19N3O4S
• Molecular Mass: 409.45826
• Monoisotopic Mass: 409.1096271
• SMILES: N1(C(=O)[C@]2(N(C1=O)CCc1c2[nH]c2c1cccc2)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H19N3O4S/c1-13-7-9-14(10-8-13)29(27,28)24-19(25)21(2)18-16(11-12-23(21)20(24)26)15-5-3-4-6-17(15)22-18/h3-10,22H,11-12H2,1-2H3/t21-/m0/s1
• InChIKey: DOXGTYOKQASTKL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(4-methylbenzenesulfonyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-2-methyl-4-(4-methylbenzenesulfonyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164258599
• PubChem CID: 7091192

CALCULATED PROPERTIES

• Acid pKa: 15.003266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3128972
• LogD (pH = 7.4): 3.3128972
• Log P: 3.3128972
• Molar Refractivity: 107.6447 cm^3
• Polarizability: 43.029854 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds