(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one

C24H26N2O4S — CID 139073530

IUPAC(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3C2)cc1
InChIInChI=1S/C24H26N2O4S/c1-15-9-11-16(12-10-15)31(28,29)26-13-18-19(14-26)24(2,3)30-22-17-7-5-6-8-20(17)25(4)23(27)21(18)22/h5-12,18-19H,13-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyULJFKVBUSRNEJL-MOPGFXCFSA-N
MW438.55 g/mol
LogP3.42
Rot. Bonds2

About (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one

(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 139073530) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
PubChem CID139073530
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3C2)cc1
InChIInChI=1S/C24H26N2O4S/c1-15-9-11-16(12-10-15)31(28,29)26-13-18-19(14-26)24(2,3)30-22-17-7-5-6-8-20(17)25(4)23(27)21(18)22/h5-12,18-19H,13-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyULJFKVBUSRNEJL-MOPGFXCFSA-N
XLogP3.42
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one with MolForge

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Related Compounds

(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate
CID 139073528
[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate
CID 54585274
(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)
CID 139073524
9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one
CID 162907654
(3S)-3-hydroxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
CID 57340431
(1S,2R,15R,16R)-1,11,14,14,19-pentamethyl-13,27-dioxa-11,19-diazaheptacyclo[14.11.2.02,15.03,12.05,10.017,26.020,25]nonacosa-3(12),5,7,9,17(26),20,22,24-octaene-4,18-dione
CID 162921841
(1S,2S,15R,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
CID 162883650
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
3-hydroxy-5-methyl-2,3-dihydrofuro[3,2-c]quinolin-4-one
CID 15329366
4,9-dimethyl-2-(4-methylphenyl)sulfonylpyrido[3,4-b]indol-1-one
CID 102516278
3,5-dimethyl-3H-furo[3,2-c]quinoline-2,4-dione
CID 13329306
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]quinolin-2-one
CID 55755455

Frequently Asked Questions

What is the IUPAC name of (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one (CID 139073530) is (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one is Cc1ccc(S(=O)(=O)N2C[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3C2)cc1.
What is the InChIKey of (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is ULJFKVBUSRNEJL-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-15-9-11-16(12-10-15)31(28,29)26-13-18-19(14-26)24(2,3)30-22-17-7-5-6-8-20(17)25(4)23(27)21(18)22/h5-12,18-19H,13-14H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 438.55 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 139073530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).