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

C26H22ClN3O6S — CID 136708285

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

2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid (PubChem CID 136708285) has the molecular formula C26H22ClN3O6S and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
• PubChem CID: 136708285
• Molecular Formula: C26H22ClN3O6S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.09
• IUPAC Name: 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
• SMILES: CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)O)c(Cl)c3C)c2O)cc1
• InChI: InChI=1S/C26H22ClN3O6S/c1-3-36-18-10-8-17(9-11-18)28-26(32)20-14-16-6-4-5-7-19(16)24(25(20)31)30-29-21-12-13-22(37(33,34)35)23(27)15(21)2/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
• InChIKey: NWUFQGGKRYQGRF-QVIHXGFCSA-N
• XLogP: 6.82
• 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	6.82
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 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid?

The IUPAC name of 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid (CID 136708285) is 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid.

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

The canonical SMILES for 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid is CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)O)c(Cl)c3C)c2O)cc1.

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

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

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

2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid has a molecular weight of 540.00 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 136708285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).