(E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile

C25H20F6N2O2S — CID 142674747

About (E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674747) has the molecular formula C25H20F6N2O2S and a molecular weight of 526.50 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 142674747
• Molecular Formula: C25H20F6N2O2S
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.11
• IUPAC Name: (E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
• SMILES: Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc(C(C)C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H20F6N2O2S/c1-15(2)23-10-17(9-22(14-32)36(34,35)21-7-5-4-6-8-21)16(3)33(23)20-12-18(24(26,27)28)11-19(13-20)25(29,30)31/h4-13,15H,1-3H3/b22-9+
• InChIKey: AFSBMSKWFZETGL-LSFURLLWSA-N
• XLogP: 7.29
• TPSA: 62.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.50
LogP ≤ 5	7.29
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-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile (CID 142674747) is (E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile is Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc(C(C)C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is AFSBMSKWFZETGL-LSFURLLWSA-N. The full InChI is InChI=1S/C25H20F6N2O2S/c1-15(2)23-10-17(9-22(14-32)36(34,35)21-7-5-4-6-8-21)16(3)33(23)20-12-18(24(26,27)28)11-19(13-20)25(29,30)31/h4-13,15H,1-3H3/b22-9+.

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

(E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 526.50 g/mol, XLogP of 7.29, 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-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).