(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

C24H24N2O4S — CID 11373966

IUPAC(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
SMILESCCc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H]4N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O4S/c1-3-14-5-4-6-15(11-14)25-23(27)19-17-12-18(20(19)24(25)28)22-21(17)26(22)31(29,30)16-9-7-13(2)8-10-16/h4-11,17-22H,3,12H2,1-2H3/t17-,18+,19-,20+,21+,22-,26?
InChIKeyHTNCIRGZKKRENC-JMERWJTGSA-N
MW436.53 g/mol
LogP2.75
Rot. Bonds4

About (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

(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 (PubChem CID 11373966) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11373966
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(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
SMILESCCc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H]4N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H24N2O4S/c1-3-14-5-4-6-15(11-14)25-23(27)19-17-12-18(20(19)24(25)28)22-21(17)26(22)31(29,30)16-9-7-13(2)8-10-16/h4-11,17-22H,3,12H2,1-2H3/t17-,18+,19-,20+,21+,22-,26?
InChIKeyHTNCIRGZKKRENC-JMERWJTGSA-N
XLogP2.75
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.75
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)-4-(3-ethylphenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,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,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
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(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
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6566802
4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68545109
(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
1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
CID 157421364
4-(3-ethylphenoxy)-1-(4-methylphenyl)sulfonylpiperidine
CID 110420727
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H]4N2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (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?
The InChIKey is HTNCIRGZKKRENC-JMERWJTGSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-3-14-5-4-6-15(11-14)25-23(27)19-17-12-18(20(19)24(25)28)22-21(17)26(22)31(29,30)16-9-7-13(2)8-10-16/h4-11,17-22H,3,12H2,1-2H3/t17-,18+,19-,20+,21+,22-,26?.
What are the key properties of (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?
(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 has a molecular weight of 436.53 g/mol, XLogP of 2.75, 4 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)-4-(3-ethylphenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 11373966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).