sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate

C23H22Cl2N7NaO4S — CID 59944720

About sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate

sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate (PubChem CID 59944720) has the molecular formula C23H22Cl2N7NaO4S and a molecular weight of 586.44 g/mol. Its IUPAC name is sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate
• PubChem CID: 59944720
• Molecular Formula: C23H22Cl2N7NaO4S
• Molecular Weight: 586.44 g/mol
• Exact Mass: 585.07
• IUPAC Name: sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate
• SMILES: CCC(=O)Nc1cc(N(C)CC)ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(Cl)c(S(=O)(=O)[O-])cc1Cl.[Na+]
• InChI: InChI=1S/C23H23Cl2N7O4S.Na/c1-5-22(33)27-19-9-14(31(4)6-2)7-8-18(19)28-29-23-15(12-26)13(3)30-32(23)20-10-17(25)21(11-16(20)24)37(34,35)36;/h7-11H,5-6H2,1-4H3,(H,27,33)(H,34,35,36);/q;+1/p-1/b29-28+
• InChIKey: GRFLPRHMPJLEBB-IRWWKPKRSA-M
• XLogP: 2.49
• TPSA: 155.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate?

The IUPAC name of sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate (CID 59944720) is sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate.

What is the SMILES notation for sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate?

The canonical SMILES for sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate is CCC(=O)Nc1cc(N(C)CC)ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(Cl)c(S(=O)(=O)[O-])cc1Cl.[Na+].

What is the InChIKey of sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate?

The InChIKey is GRFLPRHMPJLEBB-IRWWKPKRSA-M. The full InChI is InChI=1S/C23H23Cl2N7O4S.Na/c1-5-22(33)27-19-9-14(31(4)6-2)7-8-18(19)28-29-23-15(12-26)13(3)30-32(23)20-10-17(25)21(11-16(20)24)37(34,35)36;/h7-11H,5-6H2,1-4H3,(H,27,33)(H,34,35,36);/q;+1/p-1/b29-28+;.

What are the key properties of sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate?

sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate has a molecular weight of 586.44 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,5-dichloro-4-[4-cyano-5-[[4-[ethyl(methyl)amino]-2-(propanoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 59944720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).