[3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

C29H22ClN3O6S2 — CID 4015003

About [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

[3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 4015003) has the molecular formula C29H22ClN3O6S2 and a molecular weight of 608.10 g/mol. Its IUPAC name is [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 4015003
• Molecular Formula: C29H22ClN3O6S2
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.06
• IUPAC Name: [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C#N)=Cc3cccc(OS(=O)(=O)c4ccc(Cl)cc4)c3)cc2)cc1
• InChI: InChI=1S/C29H22ClN3O6S2/c1-20-5-9-25(10-6-20)33-40(35,36)27-15-11-24(12-16-27)32-29(34)22(19-31)17-21-3-2-4-26(18-21)39-41(37,38)28-13-7-23(30)8-14-28/h2-18,33H,1H3,(H,32,34)
• InChIKey: FJRAYXQPFHWNHJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 142.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (CID 4015003) is [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

What is the SMILES notation for [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

The canonical SMILES for [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C#N)=Cc3cccc(OS(=O)(=O)c4ccc(Cl)cc4)c3)cc2)cc1.

What is the InChIKey of [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

The InChIKey is FJRAYXQPFHWNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O6S2/c1-20-5-9-25(10-6-20)33-40(35,36)27-15-11-24(12-16-27)32-29(34)22(19-31)17-21-3-2-4-26(18-21)39-41(37,38)28-13-7-23(30)8-14-28/h2-18,33H,1H3,(H,32,34).

What are the key properties of [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

[3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 608.10 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 4015003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).