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

C23H22N2O6S — CID 6872532

IUPAC[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1
InChIInChI=1S/C23H22N2O6S/c1-16-4-11-20(12-5-16)32(27,28)25-24-15-17-6-13-21(30-3)22(14-17)31-23(26)18-7-9-19(29-2)10-8-18/h4-15,25H,1-3H3/b24-15+
InChIKeyINFAJDIRVGWRTP-BUVRLJJBSA-N
MW454.50 g/mol
LogP3.54
Rot. Bonds8

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

[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 6872532) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID6872532
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1
InChIInChI=1S/C23H22N2O6S/c1-16-4-11-20(12-5-16)32(27,28)25-24-15-17-6-13-21(30-3)22(14-17)31-23(26)18-7-9-19(29-2)10-8-18/h4-15,25H,1-3H3/b24-15+
InChIKeyINFAJDIRVGWRTP-BUVRLJJBSA-N
XLogP3.54
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-methoxy-5-{(E)-[2-(phenylsulfonyl)hydrazinylidene]methyl}phenyl benzoate
CID 9664315
Methyl 4-({2-[2-(phenylsulfonyl)carbonohydrazonoyl]phenoxy}methyl)benzoate
CID 5343639
3-[(2-Methoxy-4-{2-[(4-methylphenyl)sulfonyl]carbonohydrazonoyl}phenoxy)methyl]benzoic acid
CID 5350421
4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 6875286
4-{[2-methoxy-4-((E)-{[(4-methylphenyl)sulfonyl]hydrazono}methyl)phenoxy]methyl}benzoic acid
CID 16471779
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6872652
2-Methoxy-5-{2-[(4-methylphenyl)sulfonyl]carbohydrazonoyl}phenyl benzoate
CID 6872715
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6872737
[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872874
5-[(E)-(2-carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl 4-methoxybenzoate
CID 9617644
4-Bromo-2-(2-(phenylsulfonyl)carbohydrazonoyl)phenyl 4-methoxybenzoate
CID 6872838
Methyl 4-[(2-{2-[(4-methylphenyl)sulfonyl]carbonohydrazonoyl}phenoxy)methyl]benzoate
CID 6898403

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 6872532) is [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1.
What is the InChIKey of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is INFAJDIRVGWRTP-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-16-4-11-20(12-5-16)32(27,28)25-24-15-17-6-13-21(30-3)22(14-17)31-23(26)18-7-9-19(29-2)10-8-18/h4-15,25H,1-3H3/b24-15+.
What are the key properties of [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 454.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 6872532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).