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

C23H19F3N2O2S — CID 142674825

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

(E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674825) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 142674825
• Molecular Formula: C23H19F3N2O2S
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.11
• IUPAC Name: (E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
• SMILES: CC(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cn1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H19F3N2O2S/c1-16(2)22-13-17(12-19(14-27)31(29,30)18-8-4-3-5-9-18)15-28(22)21-11-7-6-10-20(21)23(24,25)26/h3-13,15-16H,1-2H3/b19-12+
• InChIKey: LGNHHAISJDBMKZ-XDHOZWIPSA-N
• XLogP: 5.96
• TPSA: 62.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (CID 142674825) is (E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is CC(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cn1-c1ccccc1C(F)(F)F.

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

The InChIKey is LGNHHAISJDBMKZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-16(2)22-13-17(12-19(14-27)31(29,30)18-8-4-3-5-9-18)15-28(22)21-11-7-6-10-20(21)23(24,25)26/h3-13,15-16H,1-2H3/b19-12+.

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

(E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 444.48 g/mol, XLogP of 5.96, 5 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-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).