[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C24H23BrN2O6S — CID 126326869

IUPAC[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C24H23BrN2O6S/c1-3-31-22-12-10-17(15-23(22)32-4-2)24(28)27-26-16-18-14-19(25)11-13-21(18)33-34(29,30)20-8-6-5-7-9-20/h5-16H,3-4H2,1-2H3,(H,27,28)/b26-16+
InChIKeyDVXXVFUUFWOSCW-WGOQTCKBSA-N
MW547.43 g/mol
LogP4.78
Rot. Bonds10

About [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126326869) has the molecular formula C24H23BrN2O6S and a molecular weight of 547.43 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID126326869
Molecular FormulaC24H23BrN2O6S
Molecular Weight547.43 g/mol
Exact Mass546.05
IUPAC Name[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C24H23BrN2O6S/c1-3-31-22-12-10-17(15-23(22)32-4-2)24(28)27-26-16-18-14-19(25)11-13-21(18)33-34(29,30)20-8-6-5-7-9-20/h5-16H,3-4H2,1-2H3,(H,27,28)/b26-16+
InChIKeyDVXXVFUUFWOSCW-WGOQTCKBSA-N
XLogP4.78
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126340605
2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126324032
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126316420
[4-bromo-2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126325803
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126274129
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330906
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137045325
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 126326869) is [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is CCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is DVXXVFUUFWOSCW-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H23BrN2O6S/c1-3-31-22-12-10-17(15-23(22)32-4-2)24(28)27-26-16-18-14-19(25)11-13-21(18)33-34(29,30)20-8-6-5-7-9-20/h5-16H,3-4H2,1-2H3,(H,27,28)/b26-16+.
What are the key properties of [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 547.43 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126326869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).