2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

C22H20N4O8S — CID 135613890

IUPAC2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESCCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C22H20N4O8S/c1-2-34-20-9-5-6-14(21(20)27)13-23-24-18-11-10-15(12-19(18)26(30)31)35(32,33)25-17-8-4-3-7-16(17)22(28)29/h3-13,24-25,27H,2H2,1H3,(H,28,29)/b23-13+
InChIKeyYNLSHXXLIGTJNZ-YDZHTSKRSA-N
MW500.49 g/mol
LogP3.64
Rot. Bonds10

About 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 135613890) has the molecular formula C22H20N4O8S and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID135613890
Molecular FormulaC22H20N4O8S
Molecular Weight500.49 g/mol
Exact Mass500.10
IUPAC Name2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESCCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C22H20N4O8S/c1-2-34-20-9-5-6-14(21(20)27)13-23-24-18-11-10-15(12-19(18)26(30)31)35(32,33)25-17-8-4-3-7-16(17)22(28)29/h3-13,24-25,27H,2H2,1H3,(H,28,29)/b23-13+
InChIKeyYNLSHXXLIGTJNZ-YDZHTSKRSA-N
XLogP3.64
TPSA180.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135607771
2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135881855
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
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-ethoxy-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 4097319
2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 4311350
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570
2-[[4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6051879
2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6303778
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
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-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (CID 135613890) is 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is YNLSHXXLIGTJNZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N4O8S/c1-2-34-20-9-5-6-14(21(20)27)13-23-24-18-11-10-15(12-19(18)26(30)31)35(32,33)25-17-8-4-3-7-16(17)22(28)29/h3-13,24-25,27H,2H2,1H3,(H,28,29)/b23-13+.
What are the key properties of 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 500.49 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 135613890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).