[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C24H22Br2N2O6S — CID 126319375

IUPAC[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C24H22Br2N2O6S/c1-4-33-21-10-7-17(13-22(21)32-3)24(29)28-27-14-16-11-19(25)23(20(26)12-16)34-35(30,31)18-8-5-15(2)6-9-18/h5-14H,4H2,1-3H3,(H,28,29)/b27-14+
InChIKeyOXGWKLQIZMQAAW-MZJWZYIUSA-N
MW626.32 g/mol
LogP5.46
Rot. Bonds9

About [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126319375) has the molecular formula C24H22Br2N2O6S and a molecular weight of 626.32 g/mol. Its IUPAC name is [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126319375
Molecular FormulaC24H22Br2N2O6S
Molecular Weight626.32 g/mol
Exact Mass623.96
IUPAC Name[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C24H22Br2N2O6S/c1-4-33-21-10-7-17(13-22(21)32-3)24(29)28-27-14-16-11-19(25)23(20(26)12-16)34-35(30,31)18-8-5-15(2)6-9-18/h5-14H,4H2,1-3H3,(H,28,29)/b27-14+
InChIKeyOXGWKLQIZMQAAW-MZJWZYIUSA-N
XLogP5.46
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.32
LogP ≤ 55.46
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'}

Analyze [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[2,6-dibromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126325574
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126330925
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[2-bromo-6-ethoxy-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126317494
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126309366
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 126319375) is [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1OC.
What is the InChIKey of [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OXGWKLQIZMQAAW-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22Br2N2O6S/c1-4-33-21-10-7-17(13-22(21)32-3)24(29)28-27-14-16-11-19(25)23(20(26)12-16)34-35(30,31)18-8-5-15(2)6-9-18/h5-14H,4H2,1-3H3,(H,28,29)/b27-14+.
What are the key properties of [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 626.32 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126319375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).