2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

C20H16N4O8S — CID 135881855

IUPAC2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C\c2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O8S/c25-18-7-3-4-12(19(18)26)11-21-22-16-9-8-13(10-17(16)24(29)30)33(31,32)23-15-6-2-1-5-14(15)20(27)28/h1-11,22-23,25-26H,(H,27,28)/b21-11-
InChIKeyGLBNFOIVRMZJKQ-NHDPSOOVSA-N
MW472.44 g/mol
LogP2.95
Rot. Bonds8

About 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 135881855) has the molecular formula C20H16N4O8S and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID135881855
Molecular FormulaC20H16N4O8S
Molecular Weight472.44 g/mol
Exact Mass472.07
IUPAC Name2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C\c2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O8S/c25-18-7-3-4-12(19(18)26)11-21-22-16-9-8-13(10-17(16)24(29)30)33(31,32)23-15-6-2-1-5-14(15)20(27)28/h1-11,22-23,25-26H,(H,27,28)/b21-11-
InChIKeyGLBNFOIVRMZJKQ-NHDPSOOVSA-N
XLogP2.95
TPSA191.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135613890
2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 4311350
2-[[4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6140567
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135683885
2-[[4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6051879
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
2-[(Z)-[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]benzoic acid
CID 6303781
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 3970976
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135607771
2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4841574
2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 3490670

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (CID 135881855) is 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C\c2cccc(O)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is GLBNFOIVRMZJKQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H16N4O8S/c25-18-7-3-4-12(19(18)26)11-21-22-16-9-8-13(10-17(16)24(29)30)33(31,32)23-15-6-2-1-5-14(15)20(27)28/h1-11,22-23,25-26H,(H,27,28)/b21-11-.
What are the key properties of 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 472.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 135881855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).