2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C24H18N4O6S — CID 6186453

IUPAC2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C24H18N4O6S/c29-24(30)20-7-3-4-8-21(20)27-35(33,34)23-14-19(28(31)32)11-12-22(23)26-25-15-16-9-10-17-5-1-2-6-18(17)13-16/h1-15,26-27H,(H,29,30)/b25-15+
InChIKeyMOKKKCUMGDMIHS-MFKUBSTISA-N
MW490.50 g/mol
LogP4.69
Rot. Bonds8

About 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 6186453) has the molecular formula C24H18N4O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID6186453
Molecular FormulaC24H18N4O6S
Molecular Weight490.50 g/mol
Exact Mass490.09
IUPAC Name2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C24H18N4O6S/c29-24(30)20-7-3-4-8-21(20)27-35(33,34)23-14-19(28(31)32)11-12-22(23)26-25-15-16-9-10-17-5-1-2-6-18(17)13-16/h1-15,26-27H,(H,29,30)/b25-15+
InChIKeyMOKKKCUMGDMIHS-MFKUBSTISA-N
XLogP4.69
TPSA151.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_naphth_A(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6535450
2-[[5-nitro-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 3376260
2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6279634
2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4694005
2-[[2-[(2E)-2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6187961
2-[[2-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4023058
2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6046242
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
2-[[2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 5215188
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
N-[4-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 6511098
N-(2-methoxyphenyl)-5-nitro-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6044101

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 6186453) is 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2ccccc2c1.
What is the InChIKey of 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is MOKKKCUMGDMIHS-MFKUBSTISA-N. The full InChI is InChI=1S/C24H18N4O6S/c29-24(30)20-7-3-4-8-21(20)27-35(33,34)23-14-19(28(31)32)11-12-22(23)26-25-15-16-9-10-17-5-1-2-6-18(17)13-16/h1-15,26-27H,(H,29,30)/b25-15+.
What are the key properties of 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 490.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 6186453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).