3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid

C18H14N2O7S — CID 57086270

IUPAC3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2c(O)c(S(=O)(=O)O)cc3ccccc23)c1
InChIInChI=1S/C18H14N2O7S/c1-10-6-7-14(20(23)24)13(8-10)18(22)19-16-12-5-3-2-4-11(12)9-15(17(16)21)28(25,26)27/h2-9,21H,1H3,(H,19,22)(H,25,26,27)
InChIKeyLCGXHADBEZNCJX-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.26
Rot. Bonds4

About 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid

3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid (PubChem CID 57086270) has the molecular formula C18H14N2O7S and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
PubChem CID57086270
Molecular FormulaC18H14N2O7S
Molecular Weight402.38 g/mol
Exact Mass402.05
IUPAC Name3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2c(O)c(S(=O)(=O)O)cc3ccccc23)c1
InChIInChI=1S/C18H14N2O7S/c1-10-6-7-14(20(23)24)13(8-10)18(22)19-16-12-5-3-2-4-11(12)9-15(17(16)21)28(25,26)27/h2-9,21H,1H3,(H,19,22)(H,25,26,27)
InChIKeyLCGXHADBEZNCJX-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

6-hydroxy-5-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 56990189
3-[(2-amino-5-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57231614
4-hydroxy-1-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57063865
4-hydroxy-8-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57124552
7-hydroxy-6-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57273230
5-hydroxy-8-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57129768
4-hydroxy-1-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348294
1-hydroxy-6-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57212440
4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348337
5-hydroxy-8-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 57169216
N-[2-(chloromethyl)phenyl]-5-methyl-2-nitrobenzamide
CID 114298317
N-(3-cyanophenyl)-5-methyl-2-nitrobenzamide
CID 65461418

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid (CID 57086270) is 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid is Cc1ccc([N+](=O)[O-])c(C(=O)Nc2c(O)c(S(=O)(=O)O)cc3ccccc23)c1.
What is the InChIKey of 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid?
The InChIKey is LCGXHADBEZNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7S/c1-10-6-7-14(20(23)24)13(8-10)18(22)19-16-12-5-3-2-4-11(12)9-15(17(16)21)28(25,26)27/h2-9,21H,1H3,(H,19,22)(H,25,26,27).
What are the key properties of 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid?
3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-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 3-hydroxy-4-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 57086270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).