3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid

C30H23N5O9S2 — CID 136863286

About 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid

3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid (PubChem CID 136863286) has the molecular formula C30H23N5O9S2 and a molecular weight of 661.67 g/mol. Its IUPAC name is 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid
• PubChem CID: 136863286
• Molecular Formula: C30H23N5O9S2
• Molecular Weight: 661.67 g/mol
• Exact Mass: 661.09
• IUPAC Name: 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)O)c2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
• InChI: InChI=1S/C30H23N5O9S2/c1-18-12-13-23(45(40,41)34-21-8-5-10-24(16-21)46(42,43)44)17-27(18)32-33-28-25-11-3-2-6-19(25)14-26(29(28)36)30(37)31-20-7-4-9-22(15-20)35(38)39/h2-17,34,36H,1H3,(H,31,37)(H,42,43,44)/b33-32+
• InChIKey: OOAMCSWRMQESMQ-ULIFNZDWSA-N
• XLogP: 6.48
• TPSA: 217.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid?

The IUPAC name of 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid (CID 136863286) is 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid.

What is the SMILES notation for 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid?

The canonical SMILES for 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid is Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)O)c2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12.

What is the InChIKey of 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid?

The InChIKey is OOAMCSWRMQESMQ-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H23N5O9S2/c1-18-12-13-23(45(40,41)34-21-8-5-10-24(16-21)46(42,43)44)17-27(18)32-33-28-25-11-3-2-6-19(25)14-26(29(28)36)30(37)31-20-7-4-9-22(15-20)35(38)39/h2-17,34,36H,1H3,(H,31,37)(H,42,43,44)/b33-32+.

What are the key properties of 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid?

3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid has a molecular weight of 661.67 g/mol, XLogP of 6.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 136863286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).