[4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate

C23H15ClN4O8S — CID 3789641

About [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate

[4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 3789641) has the molecular formula C23H15ClN4O8S and a molecular weight of 542.91 g/mol. Its IUPAC name is [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 3789641
• Molecular Formula: C23H15ClN4O8S
• Molecular Weight: 542.91 g/mol
• Exact Mass: 542.03
• IUPAC Name: [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H15ClN4O8S/c1-14-2-8-19(12-21(14)27(30)31)37(34,35)36-18-6-3-15(4-7-18)10-16(13-25)23(29)26-17-5-9-20(24)22(11-17)28(32)33/h2-12H,1H3,(H,26,29)
• InChIKey: BYSDEJCPJPYUAU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 182.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.91
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

The IUPAC name of [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (CID 3789641) is [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

What is the SMILES notation for [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

The canonical SMILES for [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

The InChIKey is BYSDEJCPJPYUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O8S/c1-14-2-8-19(12-21(14)27(30)31)37(34,35)36-18-6-3-15(4-7-18)10-16(13-25)23(29)26-17-5-9-20(24)22(11-17)28(32)33/h2-12H,1H3,(H,26,29).

What are the key properties of [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

[4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 542.91 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 3789641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).