[2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate

C16H17N3O5S — CID 6876023

IUPAC[2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate
SMILESCCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OS(C)(=O)=O
InChIInChI=1S/C16H17N3O5S/c1-3-23-15-10-12(4-5-14(15)24-25(2,21)22)11-18-19-16(20)13-6-8-17-9-7-13/h4-11H,3H2,1-2H3,(H,19,20)/b18-11+
InChIKeyMTTWUXHEZOWIPN-WOJGMQOQSA-N
MW363.40 g/mol
LogP1.58
Rot. Bonds7

About [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate

[2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate (PubChem CID 6876023) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate
PubChem CID6876023
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name[2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate
SMILESCCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OS(C)(=O)=O
InChIInChI=1S/C16H17N3O5S/c1-3-23-15-10-12(4-5-14(15)24-25(2,21)22)11-18-19-16(20)13-6-8-17-9-7-13/h4-11H,3H2,1-2H3,(H,19,20)/b18-11+
InChIKeyMTTWUXHEZOWIPN-WOJGMQOQSA-N
XLogP1.58
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.58
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate (CID 6876023) is [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate is CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OS(C)(=O)=O.
What is the InChIKey of [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
The InChIKey is MTTWUXHEZOWIPN-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-3-23-15-10-12(4-5-14(15)24-25(2,21)22)11-18-19-16(20)13-6-8-17-9-7-13/h4-11H,3H2,1-2H3,(H,19,20)/b18-11+.
What are the key properties of [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate?
[2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate has a molecular weight of 363.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 6876023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).