5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid

C25H18N4O8S — CID 141031709

About 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid

5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 141031709) has the molecular formula C25H18N4O8S and a molecular weight of 534.51 g/mol. Its IUPAC name is 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
• PubChem CID: 141031709
• Molecular Formula: C25H18N4O8S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.08
• IUPAC Name: 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
• SMILES: NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1
• InChI: InChI=1S/C25H18N4O8S/c26-23(30)16-10-17(12-18(11-16)27-24(31)14-4-6-19(7-5-14)29(33)34)25(32)28-22-3-1-2-15-13-20(38(35,36)37)8-9-21(15)22/h1-13H,(H2,26,30)(H,27,31)(H,28,32)(H,35,36,37)
• InChIKey: WLJMGAVNSQINJR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 198.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The IUPAC name of 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (CID 141031709) is 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1.

What is the InChIKey of 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The InChIKey is WLJMGAVNSQINJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O8S/c26-23(30)16-10-17(12-18(11-16)27-24(31)14-4-6-19(7-5-14)29(33)34)25(32)28-22-3-1-2-15-13-20(38(35,36)37)8-9-21(15)22/h1-13H,(H2,26,30)(H,27,31)(H,28,32)(H,35,36,37).

What are the key properties of 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?

5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 534.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 141031709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).