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

C27H22BrNO4S — CID 155936051

IUPAC(2'S,4'S)-2'-(4-bromophenyl)-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](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H22BrNO4S/c1-3-19-16-29(34(32,33)21-14-8-17(2)9-15-21)24(18-10-12-20(28)13-11-18)27(19)25(30)22-6-4-5-7-23(22)26(27)31/h3-15,19,24H,1,16H2,2H3/t19-,24+/m1/s1
InChIKeyNSFSNGGRLYNMCB-DVECYGJZSA-N
MW536.45 g/mol
LogP5.37
Rot. Bonds4

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

(2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione (PubChem CID 155936051) has the molecular formula C27H22BrNO4S and a molecular weight of 536.45 g/mol. Its IUPAC name is (2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione.

Molecular Properties

Compound Name(2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
PubChem CID155936051
Molecular FormulaC27H22BrNO4S
Molecular Weight536.45 g/mol
Exact Mass535.05
IUPAC Name(2'S,4'S)-2'-(4-bromophenyl)-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](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H22BrNO4S/c1-3-19-16-29(34(32,33)21-14-8-17(2)9-15-21)24(18-10-12-20(28)13-11-18)27(19)25(30)22-6-4-5-7-23(22)26(27)31/h3-15,19,24H,1,16H2,2H3/t19-,24+/m1/s1
InChIKeyNSFSNGGRLYNMCB-DVECYGJZSA-N
XLogP5.37
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 55.37
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'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936053
N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
CID 53242328
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 134839393
(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
CID 134852926
(3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione
CID 134951671
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936048
(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936050
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936054
(2'S,4'S)-2'-(3-chlorophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936055
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936059
(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936060

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The IUPAC name of (2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione (CID 155936051) is (2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione.
What is the SMILES notation for (2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The canonical SMILES for (2'S,4'S)-2'-(4-bromophenyl)-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](c2ccc(Br)cc2)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
The InChIKey is NSFSNGGRLYNMCB-DVECYGJZSA-N. The full InChI is InChI=1S/C27H22BrNO4S/c1-3-19-16-29(34(32,33)21-14-8-17(2)9-15-21)24(18-10-12-20(28)13-11-18)27(19)25(30)22-6-4-5-7-23(22)26(27)31/h3-15,19,24H,1,16H2,2H3/t19-,24+/m1/s1.
What are the key properties of (2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione?
(2'S,4'S)-2'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione has a molecular weight of 536.45 g/mol, XLogP of 5.37, 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'-(4-bromophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione is sourced from PubChem (CID 155936051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).