3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid

C27H24ClN3O6S — CID 136708447

About 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid

3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid (PubChem CID 136708447) has the molecular formula C27H24ClN3O6S and a molecular weight of 554.02 g/mol. Its IUPAC name is 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
• PubChem CID: 136708447
• Molecular Formula: C27H24ClN3O6S
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.11
• IUPAC Name: 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
• SMILES: CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(Cl)ccc(CC)c3S(=O)(=O)O)c2O)c1
• InChI: InChI=1S/C27H24ClN3O6S/c1-3-16-12-13-22(28)24(26(16)38(34,35)36)31-30-23-20-11-6-5-8-17(20)14-21(25(23)32)27(33)29-18-9-7-10-19(15-18)37-4-2/h5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
• InChIKey: IPWNEVJAOMDYOF-NVQSTNCTSA-N
• XLogP: 7.07
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	7.07
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-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?

The IUPAC name of 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid (CID 136708447) is 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid.

What is the SMILES notation for 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?

The canonical SMILES for 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid is CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(Cl)ccc(CC)c3S(=O)(=O)O)c2O)c1.

What is the InChIKey of 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?

The InChIKey is IPWNEVJAOMDYOF-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H24ClN3O6S/c1-3-16-12-13-22(28)24(26(16)38(34,35)36)31-30-23-20-11-6-5-8-17(20)14-21(25(23)32)27(33)29-18-9-7-10-19(15-18)37-4-2/h5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+.

What are the key properties of 3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid?

3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid has a molecular weight of 554.02 g/mol, XLogP of 7.07, 8 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-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid is sourced from PubChem (CID 136708447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).