3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid

C25H19Cl2N3O6S — CID 136854950

About 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid

3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (PubChem CID 136854950) has the molecular formula C25H19Cl2N3O6S and a molecular weight of 560.42 g/mol. Its IUPAC name is 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
• PubChem CID: 136854950
• Molecular Formula: C25H19Cl2N3O6S
• Molecular Weight: 560.42 g/mol
• Exact Mass: 559.04
• IUPAC Name: 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
• SMILES: COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)O)c(C)c3Cl)c2O)c(Cl)c1
• InChI: InChI=1S/C25H19Cl2N3O6S/c1-13-21(37(33,34)35)10-9-20(22(13)27)29-30-23-16-6-4-3-5-14(16)11-17(24(23)31)25(32)28-19-8-7-15(36-2)12-18(19)26/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
• InChIKey: ZMSFRAQQVHSHCU-QVIHXGFCSA-N
• XLogP: 7.08
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?

The IUPAC name of 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (CID 136854950) is 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.

What is the SMILES notation for 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?

The canonical SMILES for 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)O)c(C)c3Cl)c2O)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?

The InChIKey is ZMSFRAQQVHSHCU-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H19Cl2N3O6S/c1-13-21(37(33,34)35)10-9-20(22(13)27)29-30-23-16-6-4-3-5-14(16)11-17(24(23)31)25(32)28-19-8-7-15(36-2)12-18(19)26/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+.

What are the key properties of 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?

3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid has a molecular weight of 560.42 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 136854950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).