[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C22H19BrN2O5S — CID 3738570

IUPAC[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=NNC(=O)c2ccccc2Br)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19BrN2O5S/c1-15-7-10-17(11-8-15)31(27,28)30-20-12-9-16(13-21(20)29-2)14-24-25-22(26)18-5-3-4-6-19(18)23/h3-14H,1-2H3,(H,25,26)
InChIKeyFPQDHGSUKLNWGY-UHFFFAOYSA-N
MW503.37 g/mol
LogP4.30
Rot. Bonds7

About [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 3738570) has the molecular formula C22H19BrN2O5S and a molecular weight of 503.37 g/mol. Its IUPAC name is [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID3738570
Molecular FormulaC22H19BrN2O5S
Molecular Weight503.37 g/mol
Exact Mass502.02
IUPAC Name[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=NNC(=O)c2ccccc2Br)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19BrN2O5S/c1-15-7-10-17(11-8-15)31(27,28)30-20-12-9-16(13-21(20)29-2)14-24-25-22(26)18-5-3-4-6-19(18)23/h3-14H,1-2H3,(H,25,26)
InChIKeyFPQDHGSUKLNWGY-UHFFFAOYSA-N
XLogP4.30
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 6255411
5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 1274624
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate
CID 3740486
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 3738570) is [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(C=NNC(=O)c2ccccc2Br)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is FPQDHGSUKLNWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O5S/c1-15-7-10-17(11-8-15)31(27,28)30-20-12-9-16(13-21(20)29-2)14-24-25-22(26)18-5-3-4-6-19(18)23/h3-14H,1-2H3,(H,25,26).
What are the key properties of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 503.37 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3738570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).