3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid

C26H21Cl2N3O6S — CID 136855375

About 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid

3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (PubChem CID 136855375) has the molecular formula C26H21Cl2N3O6S and a molecular weight of 574.44 g/mol. Its IUPAC name is 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
• PubChem CID: 136855375
• Molecular Formula: C26H21Cl2N3O6S
• Molecular Weight: 574.44 g/mol
• Exact Mass: 573.05
• IUPAC Name: 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
• SMILES: CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(Cl)cc(C)cc3S(=O)(=O)O)c2O)cc1Cl
• InChI: InChI=1S/C26H21Cl2N3O6S/c1-3-37-21-9-8-16(13-19(21)27)29-26(33)18-12-15-6-4-5-7-17(15)23(25(18)32)30-31-24-20(28)10-14(2)11-22(24)38(34,35)36/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
• InChIKey: ILRBECGGQRCHQT-NVQSTNCTSA-N
• XLogP: 7.47
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.44
LogP ≤ 5	7.47
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-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?

The IUPAC name of 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (CID 136855375) is 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.

What is the SMILES notation for 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?

The canonical SMILES for 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(Cl)cc(C)cc3S(=O)(=O)O)c2O)cc1Cl.

What is the InChIKey of 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?

The InChIKey is ILRBECGGQRCHQT-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H21Cl2N3O6S/c1-3-37-21-9-8-16(13-19(21)27)29-26(33)18-12-15-6-4-5-7-17(15)23(25(18)32)30-31-24-20(28)10-14(2)11-22(24)38(34,35)36/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+.

What are the key properties of 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?

3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid has a molecular weight of 574.44 g/mol, XLogP of 7.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 136855375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).