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

C19H14N2O8S — CID 54188931

IUPAC3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESCC(=O)Oc1cc(S(=O)(=O)O)c2ccccc2c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O8S/c1-11(22)29-16-10-17(30(26,27)28)14-7-2-3-8-15(14)18(16)20-19(23)12-5-4-6-13(9-12)21(24)25/h2-10H,1H3,(H,20,23)(H,26,27,28)
InChIKeyPHCWCQDDEHXZQO-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.17
Rot. Bonds5

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

3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (PubChem CID 54188931) has the molecular formula C19H14N2O8S and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
PubChem CID54188931
Molecular FormulaC19H14N2O8S
Molecular Weight430.39 g/mol
Exact Mass430.05
IUPAC Name3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESCC(=O)Oc1cc(S(=O)(=O)O)c2ccccc2c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O8S/c1-11(22)29-16-10-17(30(26,27)28)14-7-2-3-8-15(14)18(16)20-19(23)12-5-4-6-13(9-12)21(24)25/h2-10H,1H3,(H,20,23)(H,26,27,28)
InChIKeyPHCWCQDDEHXZQO-UHFFFAOYSA-N
XLogP3.17
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 88780476
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
1-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348426
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
4-hydroxy-1-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348294

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (CID 54188931) is 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is CC(=O)Oc1cc(S(=O)(=O)O)c2ccccc2c1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The InChIKey is PHCWCQDDEHXZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O8S/c1-11(22)29-16-10-17(30(26,27)28)14-7-2-3-8-15(14)18(16)20-19(23)12-5-4-6-13(9-12)21(24)25/h2-10H,1H3,(H,20,23)(H,26,27,28).
What are the key properties of 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 430.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 54188931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).