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

C27H23NO4S — CID 155936061

IUPAC(2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H23NO4S/c1-3-20-17-28(33(31,32)21-15-13-18(2)14-16-21)24(19-9-5-4-6-10-19)27(20)25(29)22-11-7-8-12-23(22)26(27)30/h3-16,20,24H,1,17H2,2H3/t20-,24-/m1/s1
InChIKeyIJNMGFHTKKCBQZ-HYBUGGRVSA-N
MW457.55 g/mol
LogP4.61
Rot. Bonds4

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

(2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione (PubChem CID 155936061) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione.

Molecular Properties

Compound Name(2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione
PubChem CID155936061
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name(2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H23NO4S/c1-3-20-17-28(33(31,32)21-15-13-18(2)14-16-21)24(19-9-5-4-6-10-19)27(20)25(29)22-11-7-8-12-23(22)26(27)30/h3-16,20,24H,1,17H2,2H3/t20-,24-/m1/s1
InChIKeyIJNMGFHTKKCBQZ-HYBUGGRVSA-N
XLogP4.61
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.61
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

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
4-fluoro-2'-methyl-1'-tosylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635612
1'-((4-(tert-butyl)phenyl)sulfonyl)-6-fluoro-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635613
1'-((3-fluoro-4-methylphenyl)sulfonyl)-2'-methylspiro[indene-2,3'-indolin]-1(3H)-one
CID 172635619
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
CID 24805978
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
1-(benzenesulfonyl)-3,9b-dihydro-2H-indeno[1,2-b]pyridin-5-one
CID 49840101
(4R,4aS,9bR)-1-(benzenesulfonyl)-4-methyl-3,4,4a,9b-tetrahydro-2H-indeno[1,2-b]pyridin-5-one
CID 49840102
1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone
CID 53497308

Frequently Asked Questions

What is the IUPAC name of (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The IUPAC name of (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione (CID 155936061) is (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione.
What is the SMILES notation for (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The canonical SMILES for (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The InChIKey is IJNMGFHTKKCBQZ-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-3-20-17-28(33(31,32)21-15-13-18(2)14-16-21)24(19-9-5-4-6-10-19)27(20)25(29)22-11-7-8-12-23(22)26(27)30/h3-16,20,24H,1,17H2,2H3/t20-,24-/m1/s1.
What are the key properties of (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
(2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione has a molecular weight of 457.55 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione is sourced from PubChem (CID 155936061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).