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

C26H21Cl2N3O6S — CID 136856072

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

3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid (PubChem CID 136856072) has the molecular formula C26H21Cl2N3O6S and a molecular weight of 574.44 g/mol. Its IUPAC name is 3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
• PubChem CID: 136856072
• Molecular Formula: C26H21Cl2N3O6S
• Molecular Weight: 574.44 g/mol
• Exact Mass: 573.05
• IUPAC Name: 3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
• SMILES: CCc1cc(S(=O)(=O)O)cc(Cl)c1/N=N/c1c(O)c(C(=O)Nc2cc(OC)ccc2Cl)cc2ccccc12
• InChI: InChI=1S/C26H21Cl2N3O6S/c1-3-14-10-17(38(34,35)36)13-21(28)23(14)30-31-24-18-7-5-4-6-15(18)11-19(25(24)32)26(33)29-22-12-16(37-2)8-9-20(22)27/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
• InChIKey: XSVMTHFJRNQPDI-NVQSTNCTSA-N
• XLogP: 7.34
• 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	7.34
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-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid?

The IUPAC name of 3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid (CID 136856072) is 3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid.

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

The canonical SMILES for 3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid is CCc1cc(S(=O)(=O)O)cc(Cl)c1/N=N/c1c(O)c(C(=O)Nc2cc(OC)ccc2Cl)cc2ccccc12.

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

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

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

3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid has a molecular weight of 574.44 g/mol, XLogP of 7.34, 7 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-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid is sourced from PubChem (CID 136856072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).