(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione

C28H22F3NO4S — CID 155936053

About (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione

(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione (PubChem CID 155936053) has the molecular formula C28H22F3NO4S and a molecular weight of 525.55 g/mol. Its IUPAC name is (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione.

Molecular Properties

• Compound Name: (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
• PubChem CID: 155936053
• Molecular Formula: C28H22F3NO4S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.12
• IUPAC Name: (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
• SMILES: C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C28H22F3NO4S/c1-3-19-16-32(37(35,36)21-14-8-17(2)9-15-21)24(18-10-12-20(13-11-18)28(29,30)31)27(19)25(33)22-6-4-5-7-23(22)26(27)34/h3-15,19,24H,1,16H2,2H3/t19-,24+/m1/s1
• InChIKey: NIFPDUJPUGQHKC-DVECYGJZSA-N
• XLogP: 5.63
• TPSA: 71.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione?

The IUPAC name of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione (CID 155936053) is (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione.

What is the SMILES notation for (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione?

The canonical SMILES for (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C12C(=O)c1ccccc1C2=O.

What is the InChIKey of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione?

The InChIKey is NIFPDUJPUGQHKC-DVECYGJZSA-N. The full InChI is InChI=1S/C28H22F3NO4S/c1-3-19-16-32(37(35,36)21-14-8-17(2)9-15-21)24(18-10-12-20(13-11-18)28(29,30)31)27(19)25(33)22-6-4-5-7-23(22)26(27)34/h3-15,19,24H,1,16H2,2H3/t19-,24+/m1/s1.

What are the key properties of (2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione?

(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione has a molecular weight of 525.55 g/mol, XLogP of 5.63, 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'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione is sourced from PubChem (CID 155936053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).