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

C26H28N2O2S — CID 142674784

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

(E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674784) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 142674784
• Molecular Formula: C26H28N2O2S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.19
• IUPAC Name: (E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
• SMILES: Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc(C(C)C)n1-c1ccccc1C(C)C
• InChI: InChI=1S/C26H28N2O2S/c1-18(2)24-13-9-10-14-25(24)28-20(5)21(16-26(28)19(3)4)15-23(17-27)31(29,30)22-11-7-6-8-12-22/h6-16,18-19H,1-5H3/b23-15+
• InChIKey: IWACHTLLZWUMCX-HZHRSRAPSA-N
• XLogP: 6.37
• TPSA: 62.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	6.37
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-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile (CID 142674784) is (E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile.

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

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

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

The InChIKey is IWACHTLLZWUMCX-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-18(2)24-13-9-10-14-25(24)28-20(5)21(16-26(28)19(3)4)15-23(17-27)31(29,30)22-11-7-6-8-12-22/h6-16,18-19H,1-5H3/b23-15+.

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

(E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 432.59 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).