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

C18H14N2O7S — CID 23348337

IUPAC4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESCc1cc(C(=O)Nc2cc(S(=O)(=O)O)c3ccccc3c2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O7S/c1-10-8-11(6-7-15(10)20(23)24)18(22)19-14-9-16(28(25,26)27)12-4-2-3-5-13(12)17(14)21/h2-9,21H,1H3,(H,19,22)(H,25,26,27)
InChIKeyMPUDJQVFJYNJGR-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.26
Rot. Bonds4

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

4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (PubChem CID 23348337) has the molecular formula C18H14N2O7S and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
PubChem CID23348337
Molecular FormulaC18H14N2O7S
Molecular Weight402.38 g/mol
Exact Mass402.05
IUPAC Name4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESCc1cc(C(=O)Nc2cc(S(=O)(=O)O)c3ccccc3c2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O7S/c1-10-8-11(6-7-15(10)20(23)24)18(22)19-14-9-16(28(25,26)27)12-4-2-3-5-13(12)17(14)21/h2-9,21H,1H3,(H,19,22)(H,25,26,27)
InChIKeyMPUDJQVFJYNJGR-UHFFFAOYSA-N
XLogP3.26
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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'}

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Related Compounds

4-hydroxy-1-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348294
8-hydroxy-7-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348333
7-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348240
N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 17256604
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
3-hydroxy-4-[[4-[[2-[4-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689807
3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid (CID 23348337) is 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is Cc1cc(C(=O)Nc2cc(S(=O)(=O)O)c3ccccc3c2O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
The InChIKey is MPUDJQVFJYNJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7S/c1-10-8-11(6-7-15(10)20(23)24)18(22)19-14-9-16(28(25,26)27)12-4-2-3-5-13(12)17(14)21/h2-9,21H,1H3,(H,19,22)(H,25,26,27).
What are the key properties of 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid?
4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 402.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 23348337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).