2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid

C25H20ClN3O6S — CID 136707935

About 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid

2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid (PubChem CID 136707935) has the molecular formula C25H20ClN3O6S and a molecular weight of 525.97 g/mol. Its IUPAC name is 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
• PubChem CID: 136707935
• Molecular Formula: C25H20ClN3O6S
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.08
• IUPAC Name: 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
• SMILES: COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C)cc(Cl)c3S(=O)(=O)O)c2O)cc1
• InChI: InChI=1S/C25H20ClN3O6S/c1-14-11-20(26)24(36(32,33)34)21(12-14)28-29-22-18-6-4-3-5-15(18)13-19(23(22)30)25(31)27-16-7-9-17(35-2)10-8-16/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+
• InChIKey: QAPUKPNWYGFQPK-ZQHSETAFSA-N
• XLogP: 6.43
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	6.43
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-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?

The IUPAC name of 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid (CID 136707935) is 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?

The canonical SMILES for 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid is COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C)cc(Cl)c3S(=O)(=O)O)c2O)cc1.

What is the InChIKey of 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?

The InChIKey is QAPUKPNWYGFQPK-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H20ClN3O6S/c1-14-11-20(26)24(36(32,33)34)21(12-14)28-29-22-18-6-4-3-5-15(18)13-19(23(22)30)25(31)27-16-7-9-17(35-2)10-8-16/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+.

What are the key properties of 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?

2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid has a molecular weight of 525.97 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 136707935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).