3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

C26H22ClN3O6S — CID 136708071

About 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (PubChem CID 136708071) has the molecular formula C26H22ClN3O6S and a molecular weight of 540.00 g/mol. Its IUPAC name is 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
• PubChem CID: 136708071
• Molecular Formula: C26H22ClN3O6S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.09
• IUPAC Name: 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
• SMILES: CCc1c(Cl)cc(/N=N/c2c(O)c(C(=O)Nc3cccc(OC)c3)cc3ccccc23)cc1S(=O)(=O)O
• InChI: InChI=1S/C26H22ClN3O6S/c1-3-19-22(27)13-17(14-23(19)37(33,34)35)29-30-24-20-10-5-4-7-15(20)11-21(25(24)31)26(32)28-16-8-6-9-18(12-16)36-2/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
• InChIKey: QRTNQNMPTOGCNO-QVIHXGFCSA-N
• XLogP: 6.68
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	6.68
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-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (CID 136708071) is 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is CCc1c(Cl)cc(/N=N/c2c(O)c(C(=O)Nc3cccc(OC)c3)cc3ccccc23)cc1S(=O)(=O)O.

What is the InChIKey of 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?

The InChIKey is QRTNQNMPTOGCNO-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H22ClN3O6S/c1-3-19-22(27)13-17(14-23(19)37(33,34)35)29-30-24-20-10-5-4-7-15(20)11-21(25(24)31)26(32)28-16-8-6-9-18(12-16)36-2/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+.

What are the key properties of 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?

3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid has a molecular weight of 540.00 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136708071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).