[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate

C28H22BrN3O5S — CID 5083303

IUPAC[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C28H22BrN3O5S/c1-19-6-5-7-21(16-19)28(34)37-26-15-12-23(29)17-22(26)18-30-31-27(33)20-10-13-24(14-11-20)32-38(35,36)25-8-3-2-4-9-25/h2-18,32H,1H3,(H,31,33)
InChIKeySJIRSLYXONFXMR-UHFFFAOYSA-N
MW592.47 g/mol
LogP5.54
Rot. Bonds8

About [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate

[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate (PubChem CID 5083303) has the molecular formula C28H22BrN3O5S and a molecular weight of 592.47 g/mol. Its IUPAC name is [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
PubChem CID5083303
Molecular FormulaC28H22BrN3O5S
Molecular Weight592.47 g/mol
Exact Mass591.05
IUPAC Name[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C28H22BrN3O5S/c1-19-6-5-7-21(16-19)28(34)37-26-15-12-23(29)17-22(26)18-30-31-27(33)20-10-13-24(14-11-20)32-38(35,36)25-8-3-2-4-9-25/h2-18,32H,1H3,(H,31,33)
InChIKeySJIRSLYXONFXMR-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'}

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Related Compounds

[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3868833
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
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
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 3824985
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 5007975

Frequently Asked Questions

What is the IUPAC name of [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate?
The IUPAC name of [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate (CID 5083303) is [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate?
The canonical SMILES for [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate?
The InChIKey is SJIRSLYXONFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O5S/c1-19-6-5-7-21(16-19)28(34)37-26-15-12-23(29)17-22(26)18-30-31-27(33)20-10-13-24(14-11-20)32-38(35,36)25-8-3-2-4-9-25/h2-18,32H,1H3,(H,31,33).
What are the key properties of [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate?
[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate 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 [2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate is sourced from PubChem (CID 5083303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).