[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C21H16BrClN2O4S — CID 3695723

IUPAC[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H16BrClN2O4S/c1-14-5-8-19(9-6-14)30(27,28)29-20-10-7-17(22)11-16(20)13-24-25-21(26)15-3-2-4-18(23)12-15/h2-13H,1H3,(H,25,26)
InChIKeyBLGFACMUCLCNHN-UHFFFAOYSA-N
MW507.79 g/mol
LogP4.94
Rot. Bonds6

About [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 3695723) has the molecular formula C21H16BrClN2O4S and a molecular weight of 507.79 g/mol. Its IUPAC name is [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID3695723
Molecular FormulaC21H16BrClN2O4S
Molecular Weight507.79 g/mol
Exact Mass505.97
IUPAC Name[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H16BrClN2O4S/c1-14-5-8-19(9-6-14)30(27,28)29-20-10-7-17(22)11-16(20)13-24-25-21(26)15-3-2-4-18(23)12-15/h2-13H,1H3,(H,25,26)
InChIKeyBLGFACMUCLCNHN-UHFFFAOYSA-N
XLogP4.94
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.79
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
[4-bromo-2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126325803
[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126326869
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6001808
[4-chloro-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126336966
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126316420
[2-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126309576
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 4689254
[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126081877

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 3695723) is [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is BLGFACMUCLCNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O4S/c1-14-5-8-19(9-6-14)30(27,28)29-20-10-7-17(22)11-16(20)13-24-25-21(26)15-3-2-4-18(23)12-15/h2-13H,1H3,(H,25,26).
What are the key properties of [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 507.79 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3695723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).