(E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

C25H23F3N2O2S — CID 142674953

About (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674953) has the molecular formula C25H23F3N2O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 142674953
• Molecular Formula: C25H23F3N2O2S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.14
• IUPAC Name: (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
• SMILES: Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc(C(C)(C)C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H23F3N2O2S/c1-17-18(14-20(16-29)33(31,32)19-10-6-5-7-11-19)15-23(24(2,3)4)30(17)22-13-9-8-12-21(22)25(26,27)28/h5-15H,1-4H3/b20-14+
• InChIKey: WXQFRPHSVQEJHZ-XSFVSMFZSA-N
• XLogP: 6.44
• TPSA: 62.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (CID 142674953) is (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc(C(C)(C)C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

The InChIKey is WXQFRPHSVQEJHZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H23F3N2O2S/c1-17-18(14-20(16-29)33(31,32)19-10-6-5-7-11-19)15-23(24(2,3)4)30(17)22-13-9-8-12-21(22)25(26,27)28/h5-15H,1-4H3/b20-14+.

What are the key properties of (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?

(E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 472.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).