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

C27H29NO4S — CID 155936060

IUPAC(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[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/C27H29NO4S/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/h3,7-8,11-16,19-20,24H,1,4-6,9-10,17H2,2H3/t20-,24+/m1/s1
InChIKeyHWXRPQQXPGBPSX-YKSBVNFPSA-N
MW463.60 g/mol
LogP4.82
Rot. Bonds4

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

(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione (PubChem CID 155936060) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione.

Molecular Properties

Compound Name(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
PubChem CID155936060
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[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/C27H29NO4S/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/h3,7-8,11-16,19-20,24H,1,4-6,9-10,17H2,2H3/t20-,24+/m1/s1
InChIKeyHWXRPQQXPGBPSX-YKSBVNFPSA-N
XLogP4.82
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.82
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

2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone
CID 42627953
2,7-bis(pyrrolidin-1-ylsulfonyl)-9H-fluoren-9-one
CID 979406
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
CID 154732725
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
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582
(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
CID 139190316
6-[(8-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 137989246
[4,4-Dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 155664871
[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
CID 24805978

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The IUPAC name of (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione (CID 155936060) is (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione.
What is the SMILES notation for (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The canonical SMILES for (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-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](C2CCCCC2)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The InChIKey is HWXRPQQXPGBPSX-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H29NO4S/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/h3,7-8,11-16,19-20,24H,1,4-6,9-10,17H2,2H3/t20-,24+/m1/s1.
What are the key properties of (2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione has a molecular weight of 463.60 g/mol, XLogP of 4.82, 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)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione is sourced from PubChem (CID 155936060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).