[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C24H22BrN3O6S — CID 6246130

IUPAC[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C24H22BrN3O6S/c1-16-6-9-20(10-7-16)35(31,32)27-15-23(29)28-26-14-17-8-11-21(22(12-17)33-2)34-24(30)18-4-3-5-19(25)13-18/h3-14,27H,15H2,1-2H3,(H,28,29)/b26-14-
InChIKeyPOUKMIWLFRSPHZ-WGARJPEWSA-N
MW560.43 g/mol
LogP3.41
Rot. Bonds9

About [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 6246130) has the molecular formula C24H22BrN3O6S and a molecular weight of 560.43 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID6246130
Molecular FormulaC24H22BrN3O6S
Molecular Weight560.43 g/mol
Exact Mass559.04
IUPAC Name[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C24H22BrN3O6S/c1-16-6-9-20(10-7-16)35(31,32)27-15-23(29)28-26-14-17-8-11-21(22(12-17)33-2)34-24(30)18-4-3-5-19(25)13-18/h3-14,27H,15H2,1-2H3,(H,28,29)/b26-14-
InChIKeyPOUKMIWLFRSPHZ-WGARJPEWSA-N
XLogP3.41
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4198113
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6034260
[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4226760
[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6244389
[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6008417
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3868833
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 2171015
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6379962

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 6246130) is [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is COc1cc(/C=N\NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is POUKMIWLFRSPHZ-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22BrN3O6S/c1-16-6-9-20(10-7-16)35(31,32)27-15-23(29)28-26-14-17-8-11-21(22(12-17)33-2)34-24(30)18-4-3-5-19(25)13-18/h3-14,27H,15H2,1-2H3,(H,28,29)/b26-14-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 560.43 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 6246130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).