2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile

C26H23NO4S — CID 2957951

About 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile (PubChem CID 2957951) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile
• PubChem CID: 2957951
• Molecular Formula: C26H23NO4S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile
• SMILES: COc1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H23NO4S/c1-30-26-13-10-19(15-25(17-27)32(28,29)24-8-3-2-4-9-24)14-22(26)18-31-23-12-11-20-6-5-7-21(20)16-23/h2-4,8-16H,5-7,18H2,1H3
• InChIKey: RSLFBXNCZJRZSG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile?

The IUPAC name of 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile (CID 2957951) is 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile?

The canonical SMILES for 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile is COc1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1COc1ccc2c(c1)CCC2.

What is the InChIKey of 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile?

The InChIKey is RSLFBXNCZJRZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-30-26-13-10-19(15-25(17-27)32(28,29)24-8-3-2-4-9-24)14-22(26)18-31-23-12-11-20-6-5-7-21(20)16-23/h2-4,8-16H,5-7,18H2,1H3.

What are the key properties of 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile?

2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile has a molecular weight of 445.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 2957951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).