2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C28H21N3O7S — CID 18905245

About 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 18905245) has the molecular formula C28H21N3O7S and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• PubChem CID: 18905245
• Molecular Formula: C28H21N3O7S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H21N3O7S/c32-24-13-12-20(16-23(24)28(35)36)30-27(34)25(17-6-2-1-3-7-17)39-22-11-5-9-19(15-22)29-26(33)18-8-4-10-21(14-18)31(37)38/h1-16,25,32H,(H,29,33)(H,30,34)(H,35,36)
• InChIKey: DULQNGDJORMMGP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 158.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 18905245) is 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The InChIKey is DULQNGDJORMMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O7S/c32-24-13-12-20(16-23(24)28(35)36)30-27(34)25(17-6-2-1-3-7-17)39-22-11-5-9-19(15-22)29-26(33)18-8-4-10-21(14-18)31(37)38/h1-16,25,32H,(H,29,33)(H,30,34)(H,35,36).

What are the key properties of 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 543.56 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 18905245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).