[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C28H22BrN3O5S — CID 4689967

IUPAC[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H22BrN3O5S/c1-19-7-14-25(15-8-19)38(35,36)32-24-12-9-20(10-13-24)27(33)31-30-18-22-17-23(29)11-16-26(22)37-28(34)21-5-3-2-4-6-21/h2-18,32H,1H3,(H,31,33)
InChIKeyWADNYLDIHGWFMF-UHFFFAOYSA-N
MW592.47 g/mol
LogP5.54
Rot. Bonds8

About [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4689967) has the molecular formula C28H22BrN3O5S and a molecular weight of 592.47 g/mol. Its IUPAC name is [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4689967
Molecular FormulaC28H22BrN3O5S
Molecular Weight592.47 g/mol
Exact Mass591.05
IUPAC Name[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H22BrN3O5S/c1-19-7-14-25(15-8-19)38(35,36)32-24-12-9-20(10-13-24)27(33)31-30-18-22-17-23(29)11-16-26(22)37-28(34)21-5-3-2-4-6-21/h2-18,32H,1H3,(H,31,33)
InChIKeyWADNYLDIHGWFMF-UHFFFAOYSA-N
XLogP5.54
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
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'}

Analyze [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate with MolForge

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Related Compounds

[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
CID 5083303
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4153906
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 4287720
4-(benzenesulfonamido)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 136867354
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 135606823
[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 3670568
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 4689967) is [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is WADNYLDIHGWFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O5S/c1-19-7-14-25(15-8-19)38(35,36)32-24-12-9-20(10-13-24)27(33)31-30-18-22-17-23(29)11-16-26(22)37-28(34)21-5-3-2-4-6-21/h2-18,32H,1H3,(H,31,33).
What are the key properties of [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 592.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4689967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).