2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C23H18BrNO4S — CID 4175391

About 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 4175391) has the molecular formula C23H18BrNO4S and a molecular weight of 484.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
• PubChem CID: 4175391
• Molecular Formula: C23H18BrNO4S
• Molecular Weight: 484.37 g/mol
• Exact Mass: 483.01
• IUPAC Name: 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
• SMILES: COc1cccc(C=C(C#N)S(=O)(=O)c2ccccc2)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C23H18BrNO4S/c1-28-22-9-5-6-18(23(22)29-16-17-10-12-19(24)13-11-17)14-21(15-25)30(26,27)20-7-3-2-4-8-20/h2-14H,16H2,1H3
• InChIKey: IYYOTSYNNRTEKR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.37
LogP ≤ 5	5.38
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-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

The IUPAC name of 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 4175391) is 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

The canonical SMILES for 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cccc(C=C(C#N)S(=O)(=O)c2ccccc2)c1OCc1ccc(Br)cc1.

What is the InChIKey of 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

The InChIKey is IYYOTSYNNRTEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4S/c1-28-22-9-5-6-18(23(22)29-16-17-10-12-19(24)13-11-17)14-21(15-25)30(26,27)20-7-3-2-4-8-20/h2-14H,16H2,1H3.

What are the key properties of 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?

2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 484.37 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 4175391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).