4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid

C17H12N2O7S — CID 88780476

IUPAC4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)ccc(O)c2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O7S/c20-15-6-7-16(27(24,25)26)13-5-4-11(9-14(13)15)18-17(21)10-2-1-3-12(8-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)
InChIKeyMCPXTUQIAPPULP-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.95
Rot. Bonds4

About 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid

4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (PubChem CID 88780476) has the molecular formula C17H12N2O7S and a molecular weight of 388.36 g/mol. Its IUPAC name is 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
PubChem CID88780476
Molecular FormulaC17H12N2O7S
Molecular Weight388.36 g/mol
Exact Mass388.04
IUPAC Name4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)ccc(O)c2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O7S/c20-15-6-7-16(27(24,25)26)13-5-4-11(9-14(13)15)18-17(21)10-2-1-3-12(8-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)
InChIKeyMCPXTUQIAPPULP-UHFFFAOYSA-N
XLogP2.95
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(4-chloro-3-hydroxyphenyl)-3-nitrobenzamide
CID 64786524
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
1-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348426
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
CID 86736206
CID 86736206
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 54188931

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (CID 88780476) is 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is O=C(Nc1ccc2c(S(=O)(=O)O)ccc(O)c2c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The InChIKey is MCPXTUQIAPPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O7S/c20-15-6-7-16(27(24,25)26)13-5-4-11(9-14(13)15)18-17(21)10-2-1-3-12(8-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26).
What are the key properties of 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 388.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 88780476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).