(2S)-12-methoxy-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: 202788
• Molecular Formular: C22H21N3O5S
• Molecular Mass: 439.48424
• Monoisotopic Mass: 439.12019179
• SMILES: N1(C(=O)[C@]2(N(C1=O)CCc1c2[nH]c2c1cc(cc2)OC)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H21N3O5S/c1-13-4-7-15(8-5-13)31(28,29)25-20(26)22(2)19-16(10-11-24(22)21(25)27)17-12-14(30-3)6-9-18(17)23-19/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1
• InChIKey: XVOUSPNZQYMUCX-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-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)-12-methoxy-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: 164258698
• PubChem CID: 16400356

CALCULATED PROPERTIES

• Acid pKa: 15.332078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1552258
• LogD (pH = 7.4): 3.1552258
• Log P: 3.1552258
• Molar Refractivity: 114.1079 cm^3
• Polarizability: 45.55961 Å^3
• Polar Surface Area: 99.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds