[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate

C21H17ClN2O5S — CID 6908577

IUPAC[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O5S/c1-28-20-13-15(14-23-24-30(26,27)16-7-3-2-4-8-16)11-12-19(20)29-21(25)17-9-5-6-10-18(17)22/h2-14,24H,1H3/b23-14+
InChIKeyAWGKVMIUWFNXED-OEAKJJBVSA-N
MW444.90 g/mol
LogP3.88
Rot. Bonds7

About [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 6908577) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID6908577
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O5S/c1-28-20-13-15(14-23-24-30(26,27)16-7-3-2-4-8-16)11-12-19(20)29-21(25)17-9-5-6-10-18(17)22/h2-14,24H,1H3/b23-14+
InChIKeyAWGKVMIUWFNXED-OEAKJJBVSA-N
XLogP3.88
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.88
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

[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4017016
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[5-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 5430747
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6872737
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3696293
N-[(Z)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
CID 6294716
[4-[(Z)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6008417
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
N-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 1001980
[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6138779

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 6908577) is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is AWGKVMIUWFNXED-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-28-20-13-15(14-23-24-30(26,27)16-7-3-2-4-8-16)11-12-19(20)29-21(25)17-9-5-6-10-18(17)22/h2-14,24H,1H3/b23-14+.
What are the key properties of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 444.90 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 6908577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).