[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate

C21H17ClN2O4S — CID 3505504

IUPAC[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-15-5-11-20(12-6-15)29(26,27)24-23-14-16-7-9-19(10-8-16)28-21(25)17-3-2-4-18(22)13-17/h2-14,24H,1H3
InChIKeyUSDYDLNDYXSGDX-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.18
Rot. Bonds6

About [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate

[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 3505504) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID3505504
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-15-5-11-20(12-6-15)29(26,27)24-23-14-16-7-9-19(10-8-16)28-21(25)17-3-2-4-18(22)13-17/h2-14,24H,1H3
InChIKeyUSDYDLNDYXSGDX-UHFFFAOYSA-N
XLogP4.18
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.18
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5439954
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] benzoate
CID 6164119
[4-[(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 4606656
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4132128
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 4232501
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 2171015
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6267916
[4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836
[4-[(E)-[(2-methoxy-5-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
CID 110518046

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 3505504) is [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate is Cc1ccc(S(=O)(=O)NN=Cc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is USDYDLNDYXSGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-15-5-11-20(12-6-15)29(26,27)24-23-14-16-7-9-19(10-8-16)28-21(25)17-3-2-4-18(22)13-17/h2-14,24H,1H3.
What are the key properties of [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 428.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 3505504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).