[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

C28H22BrN3O6S — CID 3868833

IUPAC[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C28H22BrN3O6S/c1-37-26-16-19(10-15-25(26)38-28(34)21-6-5-7-22(29)17-21)18-30-31-27(33)20-11-13-23(14-12-20)32-39(35,36)24-8-3-2-4-9-24/h2-18,32H,1H3,(H,31,33)
InChIKeyFHZDNVLUUKPWNZ-UHFFFAOYSA-N
MW608.47 g/mol
LogP5.24
Rot. Bonds9

About [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 3868833) has the molecular formula C28H22BrN3O6S and a molecular weight of 608.47 g/mol. Its IUPAC name is [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID3868833
Molecular FormulaC28H22BrN3O6S
Molecular Weight608.47 g/mol
Exact Mass607.04
IUPAC Name[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C28H22BrN3O6S/c1-37-26-16-19(10-15-25(26)38-28(34)21-6-5-7-22(29)17-21)18-30-31-27(33)20-11-13-23(14-12-20)32-39(35,36)24-8-3-2-4-9-24/h2-18,32H,1H3,(H,31,33)
InChIKeyFHZDNVLUUKPWNZ-UHFFFAOYSA-N
XLogP5.24
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 55.24
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-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
4-(benzenesulfonamido)-N-[(3-bromophenyl)methylideneamino]benzamide
CID 4620480
[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
CID 5083303
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[4-[[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4057032
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 6303307
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 3868833) is [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is FHZDNVLUUKPWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O6S/c1-37-26-16-19(10-15-25(26)38-28(34)21-6-5-7-22(29)17-21)18-30-31-27(33)20-11-13-23(14-12-20)32-39(35,36)24-8-3-2-4-9-24/h2-18,32H,1H3,(H,31,33).
What are the key properties of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 608.47 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 3868833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).