2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate

C16H18N2O4S — CID 139790920

IUPAC2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate
SMILESCC(=NOCCOS(C)(=O)=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H18N2O4S/c1-13(18-21-11-12-22-23(2,19)20)14-6-8-15(9-7-14)16-5-3-4-10-17-16/h3-10H,11-12H2,1-2H3
InChIKeyPRRXSWNAMDTCSV-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.47
Rot. Bonds7

About 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate

2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate (PubChem CID 139790920) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate
PubChem CID139790920
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate
SMILESCC(=NOCCOS(C)(=O)=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H18N2O4S/c1-13(18-21-11-12-22-23(2,19)20)14-6-8-15(9-7-14)16-5-3-4-10-17-16/h3-10H,11-12H2,1-2H3
InChIKeyPRRXSWNAMDTCSV-UHFFFAOYSA-N
XLogP2.47
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 54529682
ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate
CID 54196261
2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 72749227
[1-(4-phenylphenyl)ethylideneamino] methanesulfonate
CID 88574998
2-[2-fluoro-3-[2-[1-(4-pyridin-2-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 85115675
2-phenylpyridine;propan-2-one
CID 174845023
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841
2-[3-[2-[1-(4-pyridin-2-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169320
N-propan-2-yl-4-pyridin-2-ylbenzamide
CID 59672619
N-(3-methoxypropyl)-4-pyridin-2-ylbenzamide
CID 110464861
hexyl 4-pyridin-2-ylbenzoate
CID 132598707
2-(4-methylphenyl)pyridine;silver
CID 121395993

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate?
The IUPAC name of 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate (CID 139790920) is 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate.
What is the SMILES notation for 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate?
The canonical SMILES for 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate is CC(=NOCCOS(C)(=O)=O)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate?
The InChIKey is PRRXSWNAMDTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-13(18-21-11-12-22-23(2,19)20)14-6-8-15(9-7-14)16-5-3-4-10-17-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate?
2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate has a molecular weight of 334.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate is sourced from PubChem (CID 139790920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).