[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate

C23H22N2O5S — CID 6872874

IUPAC[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-4-9-19(10-5-16)23(26)30-22-14-18(8-13-21(22)29-3)15-24-25-31(27,28)20-11-6-17(2)7-12-20/h4-15,25H,1-3H3/b24-15+
InChIKeySSVZJASXTFZHDH-BUVRLJJBSA-N
MW438.51 g/mol
LogP3.84
Rot. Bonds7

About [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 6872874) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID6872874
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-4-9-19(10-5-16)23(26)30-22-14-18(8-13-21(22)29-3)15-24-25-31(27,28)20-11-6-17(2)7-12-20/h4-15,25H,1-3H3/b24-15+
InChIKeySSVZJASXTFZHDH-BUVRLJJBSA-N
XLogP3.84
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 6872874) is [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate is COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is SSVZJASXTFZHDH-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16-4-9-19(10-5-16)23(26)30-22-14-18(8-13-21(22)29-3)15-24-25-31(27,28)20-11-6-17(2)7-12-20/h4-15,25H,1-3H3/b24-15+.
What are the key properties of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 438.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6872874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).