(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

C22H20N2O4S — CID 11407172

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]32)cc1
InChIInChI=1S/C22H20N2O4S/c1-12-7-9-14(10-8-12)29(27,28)24-19-15-11-16(20(19)24)18-17(15)21(25)23(22(18)26)13-5-3-2-4-6-13/h2-10,15-20H,11H2,1H3/t15-,16+,17-,18+,19+,20-,24?
InChIKeyLGXSWNSKECONFJ-WVEMRGHLSA-N
MW408.48 g/mol
LogP2.19
Rot. Bonds3

About (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

(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 (PubChem CID 11407172) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11407172
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]32)cc1
InChIInChI=1S/C22H20N2O4S/c1-12-7-9-14(10-8-12)29(27,28)24-19-15-11-16(20(19)24)18-17(15)21(25)23(22(18)26)13-5-3-2-4-6-13/h2-10,15-20H,11H2,1H3/t15-,16+,17-,18+,19+,20-,24?
InChIKeyLGXSWNSKECONFJ-WVEMRGHLSA-N
XLogP2.19
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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,7S,8R,10S)-4-(3,4-dichlorophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11225317
(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
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
(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,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
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
(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
(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione
CID 11082952

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N2[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]45)[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is LGXSWNSKECONFJ-WVEMRGHLSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-12-7-9-14(10-8-12)29(27,28)24-19-15-11-16(20(19)24)18-17(15)21(25)23(22(18)26)13-5-3-2-4-6-13/h2-10,15-20H,11H2,1H3/t15-,16+,17-,18+,19+,20-,24?.
What are the key properties of (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?
(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 has a molecular weight of 408.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11407172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).