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

C24H24N2O3S — CID 142674907

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

(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674907) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 142674907
• Molecular Formula: C24H24N2O3S
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.15
• IUPAC Name: (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
• SMILES: COc1ccccc1-n1c(C(C)C)cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c1C
• InChI: InChI=1S/C24H24N2O3S/c1-17(2)23-15-19(18(3)26(23)22-12-8-9-13-24(22)29-4)14-21(16-25)30(27,28)20-10-6-5-7-11-20/h5-15,17H,1-4H3/b21-14+
• InChIKey: MWLJKYIOMQUENM-KGENOOAVSA-N
• XLogP: 5.26
• TPSA: 72.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile (CID 142674907) is (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile is COc1ccccc1-n1c(C(C)C)cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c1C.

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

The InChIKey is MWLJKYIOMQUENM-KGENOOAVSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17(2)23-15-19(18(3)26(23)22-12-8-9-13-24(22)29-4)14-21(16-25)30(27,28)20-10-6-5-7-11-20/h5-15,17H,1-4H3/b21-14+.

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

(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 420.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).