[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C22H19FN2O5S — CID 2171015

IUPAC[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C22H19FN2O5S/c1-15-6-9-19(10-7-15)31(27,28)25-24-14-16-8-11-20(21(12-16)29-2)30-22(26)17-4-3-5-18(23)13-17/h3-14,25H,1-2H3
InChIKeyVNSRUSGPMLDVPA-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.67
Rot. Bonds7

About [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 2171015) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID2171015
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C22H19FN2O5S/c1-15-6-9-19(10-7-15)31(27,28)25-24-14-16-8-11-20(21(12-16)29-2)30-22(26)17-4-3-5-18(23)13-17/h3-14,25H,1-2H3
InChIKeyVNSRUSGPMLDVPA-UHFFFAOYSA-N
XLogP3.67
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6872737
[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6008417
[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4017016
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6246130
N-[(E)-(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517477
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5206260
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3505504

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 2171015) is [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate is COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(F)c1.
What is the InChIKey of [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is VNSRUSGPMLDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-15-6-9-19(10-7-15)31(27,28)25-24-14-16-8-11-20(21(12-16)29-2)30-22(26)17-4-3-5-18(23)13-17/h3-14,25H,1-2H3.
What are the key properties of [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 442.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 2171015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).