2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C22H18N4O8S — CID 6535450

IUPAC2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCOC(=O)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H18N4O8S/c1-34-22(29)15-8-6-14(7-9-15)13-23-24-19-11-10-16(26(30)31)12-20(19)35(32,33)25-18-5-3-2-4-17(18)21(27)28/h2-13,24-25H,1H3,(H,27,28)/b23-13-
InChIKeyDGLCMLDWXOZDEA-QRVIBDJDSA-N
MW498.47 g/mol
LogP3.33
Rot. Bonds9

About 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 6535450) has the molecular formula C22H18N4O8S and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID6535450
Molecular FormulaC22H18N4O8S
Molecular Weight498.47 g/mol
Exact Mass498.08
IUPAC Name2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCOC(=O)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H18N4O8S/c1-34-22(29)15-8-6-14(7-9-15)13-23-24-19-11-10-16(26(30)31)12-20(19)35(32,33)25-18-5-3-2-4-17(18)21(27)28/h2-13,24-25H,1H3,(H,27,28)/b23-13-
InChIKeyDGLCMLDWXOZDEA-QRVIBDJDSA-N
XLogP3.33
TPSA177.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6186453
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6279634
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
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-[[5-nitro-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 3376260
N-[4-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 6511098
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
methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6115600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 6535450) is 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is COC(=O)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is DGLCMLDWXOZDEA-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H18N4O8S/c1-34-22(29)15-8-6-14(7-9-15)13-23-24-19-11-10-16(26(30)31)12-20(19)35(32,33)25-18-5-3-2-4-17(18)21(27)28/h2-13,24-25H,1H3,(H,27,28)/b23-13-.
What are the key properties of 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 498.47 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 6535450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).