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

C31H25NO4S — CID 155936054

IUPAC(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2cccc3ccccc23)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H25NO4S/c1-3-22-19-32(37(35,36)23-17-15-20(2)16-18-23)28(25-14-8-10-21-9-4-5-11-24(21)25)31(22)29(33)26-12-6-7-13-27(26)30(31)34/h3-18,22,28H,1,19H2,2H3/t22-,28+/m1/s1
InChIKeyIMTCMZHSANEEIT-DFHRPNOPSA-N
MW507.61 g/mol
LogP5.76
Rot. Bonds4

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

(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione (PubChem CID 155936054) has the molecular formula C31H25NO4S and a molecular weight of 507.61 g/mol. Its IUPAC name is (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione.

Molecular Properties

Compound Name(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione
PubChem CID155936054
Molecular FormulaC31H25NO4S
Molecular Weight507.61 g/mol
Exact Mass507.15
IUPAC Name(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2cccc3ccccc23)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H25NO4S/c1-3-22-19-32(37(35,36)23-17-15-20(2)16-18-23)28(25-14-8-10-21-9-4-5-11-24(21)25)31(22)29(33)26-12-6-7-13-27(26)30(31)34/h3-18,22,28H,1,19H2,2H3/t22-,28+/m1/s1
InChIKeyIMTCMZHSANEEIT-DFHRPNOPSA-N
XLogP5.76
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.76
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
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
CID 42599794
2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
CID 42599795
4'-Benzoyl-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 132595480
(3S)-2-(4-methylphenyl)sulfonyl-3-[(2R,3S)-1-oxo-1,3-diphenylpentan-2-yl]-3H-isoindol-1-one
CID 134942981
(3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione
CID 134951671
(3S,3aS)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 135056122
(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 135056123
[(6S)-1-(4-methylphenyl)sulfonyl-6-naphthalen-2-yl-3,6-dihydro-2H-pyridin-5-yl]-phenylmethanone
CID 139051733
2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone
CID 139188298

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The IUPAC name of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione (CID 155936054) is (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione.
What is the SMILES notation for (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The canonical SMILES for (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2cccc3ccccc23)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The InChIKey is IMTCMZHSANEEIT-DFHRPNOPSA-N. The full InChI is InChI=1S/C31H25NO4S/c1-3-22-19-32(37(35,36)23-17-15-20(2)16-18-23)28(25-14-8-10-21-9-4-5-11-24(21)25)31(22)29(33)26-12-6-7-13-27(26)30(31)34/h3-18,22,28H,1,19H2,2H3/t22-,28+/m1/s1.
What are the key properties of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione has a molecular weight of 507.61 g/mol, XLogP of 5.76, 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-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione is sourced from PubChem (CID 155936054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).