[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C21H17BrN2O4S — CID 6001808

IUPAC[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N\NC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C21H17BrN2O4S/c1-15-5-11-20(12-6-15)29(26,27)28-19-9-7-16(8-10-19)14-23-24-21(25)17-3-2-4-18(22)13-17/h2-14H,1H3,(H,24,25)/b23-14-
InChIKeyXKMUMRVTCDROAO-UCQKPKSFSA-N
MW473.35 g/mol
LogP4.29
Rot. Bonds6

About [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6001808) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6001808
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N\NC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C21H17BrN2O4S/c1-15-5-11-20(12-6-15)29(26,27)28-19-9-7-16(8-10-19)14-23-24-21(25)17-3-2-4-18(22)13-17/h2-14H,1H3,(H,24,25)/b23-14-
InChIKeyXKMUMRVTCDROAO-UCQKPKSFSA-N
XLogP4.29
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.29
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-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 91972467
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872848
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
N-[(4-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 3889183

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 6001808) is [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=N\NC(=O)c3cccc(Br)c3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is XKMUMRVTCDROAO-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-15-5-11-20(12-6-15)29(26,27)28-19-9-7-16(8-10-19)14-23-24-21(25)17-3-2-4-18(22)13-17/h2-14H,1H3,(H,24,25)/b23-14-.
What are the key properties of [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 473.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6001808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).