(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione

C28H25NO4S — CID 155936050

IUPAC(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H25NO4S/c1-4-21-17-29(34(32,33)22-15-11-19(3)12-16-22)25(20-13-9-18(2)10-14-20)28(21)26(30)23-7-5-6-8-24(23)27(28)31/h4-16,21,25H,1,17H2,2-3H3/t21-,25+/m1/s1
InChIKeyACNSMUQHNXQLHA-BWKNWUBXSA-N
MW471.58 g/mol
LogP4.92
Rot. Bonds4

About (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione

(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione (PubChem CID 155936050) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione.

Molecular Properties

Compound Name(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
PubChem CID155936050
Molecular FormulaC28H25NO4S
Molecular Weight471.58 g/mol
Exact Mass471.15
IUPAC Name(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H25NO4S/c1-4-21-17-29(34(32,33)22-15-11-19(3)12-16-22)25(20-13-9-18(2)10-14-20)28(21)26(30)23-7-5-6-8-24(23)27(28)31/h4-16,21,25H,1,17H2,2-3H3/t21-,25+/m1/s1
InChIKeyACNSMUQHNXQLHA-BWKNWUBXSA-N
XLogP4.92
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
1'-(4-Methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 135033718
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936053
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
CID 42599794
2-(4-Methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
CID 42599796
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
CID 46930110
(4R,4aS,9bR)-1-(benzenesulfonyl)-4-methyl-3,4,4a,9b-tetrahydro-2H-indeno[1,2-b]pyridin-5-one
CID 49840102
(3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 57342991
4'-Benzoyl-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 132595480
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone
CID 134833301
2-(4-Methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one
CID 134850954
(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one
CID 134942981

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The IUPAC name of (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione (CID 155936050) is (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione.
What is the SMILES notation for (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The canonical SMILES for (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The InChIKey is ACNSMUQHNXQLHA-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-4-21-17-29(34(32,33)22-15-11-19(3)12-16-22)25(20-13-9-18(2)10-14-20)28(21)26(30)23-7-5-6-8-24(23)27(28)31/h4-16,21,25H,1,17H2,2-3H3/t21-,25+/m1/s1.
What are the key properties of (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione has a molecular weight of 471.58 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione is sourced from PubChem (CID 155936050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).