[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate

C22H18BrN3O7S — CID 3740486

IUPAC[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate
SMILESCCOc1cc(C=NNC(=O)c2ccccc2Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O7S/c1-2-32-21-13-15(14-24-25-22(27)18-5-3-4-6-19(18)23)7-12-20(21)33-34(30,31)17-10-8-16(9-11-17)26(28)29/h3-14H,2H2,1H3,(H,25,27)
InChIKeyBDZWBUQDPTXSSZ-UHFFFAOYSA-N
MW548.37 g/mol
LogP4.29
Rot. Bonds9

About [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate

[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate (PubChem CID 3740486) has the molecular formula C22H18BrN3O7S and a molecular weight of 548.37 g/mol. Its IUPAC name is [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate
PubChem CID3740486
Molecular FormulaC22H18BrN3O7S
Molecular Weight548.37 g/mol
Exact Mass547.00
IUPAC Name[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate
SMILESCCOc1cc(C=NNC(=O)c2ccccc2Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O7S/c1-2-32-21-13-15(14-24-25-22(27)18-5-3-4-6-19(18)23)7-12-20(21)33-34(30,31)17-10-8-16(9-11-17)26(28)29/h3-14H,2H2,1H3,(H,25,27)
InChIKeyBDZWBUQDPTXSSZ-UHFFFAOYSA-N
XLogP4.29
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate 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

[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
CID 7369614
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate
CID 126084449
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5187387
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060897

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate (CID 3740486) is [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate is CCOc1cc(C=NNC(=O)c2ccccc2Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate?
The InChIKey is BDZWBUQDPTXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O7S/c1-2-32-21-13-15(14-24-25-22(27)18-5-3-4-6-19(18)23)7-12-20(21)33-34(30,31)17-10-8-16(9-11-17)26(28)29/h3-14H,2H2,1H3,(H,25,27).
What are the key properties of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate?
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate has a molecular weight of 548.37 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 3740486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).