4-{2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 204270
• Molecular Formular: C24H26N4O5S
• Molecular Mass: 482.55204
• Monoisotopic Mass: 482.16239095
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCc1ccc(S(=O)(=O)N)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C24H26N4O5S/c1-24-22-18(19-13-16(33-2)5-8-20(19)26-22)10-12-28(24)21(29)14-27(23(24)30)11-9-15-3-6-17(7-4-15)34(25,31)32/h3-8,13,26H,9-12,14H2,1-2H3,(H2,25,31,32)/t24-/m0/s1
• InChIKey: GMIHBCYRNYLHPT-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]ethyl}benzenesulfonamide

Database IDs

• PubChem SID: 164260180
• PubChem CID: 6571586

CALCULATED PROPERTIES

• Acid pKa: 10.223806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1261191
• LogD (pH = 7.4): 1.1255496
• Log P: 1.1261264
• Molar Refractivity: 126.7339 cm^3
• Polarizability: 50.454914 Å^3
• Polar Surface Area: 125.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds