(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

C24H22N2O4S — CID 124806128

IUPAC(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]32)cc1
InChIInChI=1S/C24H22N2O4S/c1-14-7-9-16(10-8-14)31(29,30)25-13-19-17-11-12-18(22(19)25)21-20(17)23(27)26(24(21)28)15-5-3-2-4-6-15/h2-12,17-22H,13H2,1H3/t17-,18+,19-,20+,21+,22+/m1/s1
InChIKeyCIJNUGYMNLRZJV-CIQOUTPZSA-N
MW434.52 g/mol
LogP2.61
Rot. Bonds3

About (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (PubChem CID 124806128) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
PubChem CID124806128
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]32)cc1
InChIInChI=1S/C24H22N2O4S/c1-14-7-9-16(10-8-14)31(29,30)25-13-19-17-11-12-18(22(19)25)21-20(17)23(27)26(24(21)28)15-5-3-2-4-6-15/h2-12,17-22H,13H2,1H3/t17-,18+,19-,20+,21+,22+/m1/s1
InChIKeyCIJNUGYMNLRZJV-CIQOUTPZSA-N
XLogP2.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11271722
(4aS,7aS)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163053503
(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884496
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072338
(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione
CID 11155839
(1R,2R,6S,7S,8R,10S)-4-(3-ethylphenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11373966
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 139049719
1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (CID 124806128) is (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]32)cc1.
What is the InChIKey of (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The InChIKey is CIJNUGYMNLRZJV-CIQOUTPZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-14-7-9-16(10-8-14)31(29,30)25-13-19-17-11-12-18(22(19)25)21-20(17)23(27)26(24(21)28)15-5-3-2-4-6-15/h2-12,17-22H,13H2,1H3/t17-,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione has a molecular weight of 434.52 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is sourced from PubChem (CID 124806128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).