[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

C21H16BrClN2O5S — CID 6008417

IUPAC[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H16BrClN2O5S/c1-29-20-11-14(13-24-25-31(27,28)18-8-6-17(23)7-9-18)5-10-19(20)30-21(26)15-3-2-4-16(22)12-15/h2-13,25H,1H3/b24-13-
InChIKeyNWLGEMXVZZLIFP-CFRMEGHHSA-N
MW523.79 g/mol
LogP4.64
Rot. Bonds7

About [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 6008417) has the molecular formula C21H16BrClN2O5S and a molecular weight of 523.79 g/mol. Its IUPAC name is [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID6008417
Molecular FormulaC21H16BrClN2O5S
Molecular Weight523.79 g/mol
Exact Mass521.97
IUPAC Name[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H16BrClN2O5S/c1-29-20-11-14(13-24-25-31(27,28)18-8-6-17(23)7-9-18)5-10-19(20)30-21(26)15-3-2-4-16(22)12-15/h2-13,25H,1H3/b24-13-
InChIKeyNWLGEMXVZZLIFP-CFRMEGHHSA-N
XLogP4.64
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.79
LogP ≤ 54.64
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3457911
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 2171015
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6246130
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3868833
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6908577
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 6008417) is [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is NWLGEMXVZZLIFP-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H16BrClN2O5S/c1-29-20-11-14(13-24-25-31(27,28)18-8-6-17(23)7-9-18)5-10-19(20)30-21(26)15-3-2-4-16(22)12-15/h2-13,25H,1H3/b24-13-.
What are the key properties of [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 523.79 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 6008417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).