2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate

C21H17ClN2O4S — CID 86601139

IUPAC2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-29(25,26)28-13-12-27-20-10-3-16(4-11-20)2-9-19-14-24-21(15-23-19)17-5-7-18(22)8-6-17/h3-8,10-11,14-15H,12-13H2,1H3
InChIKeyMLSJTYQFWPFQDE-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate

2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate (PubChem CID 86601139) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate
PubChem CID86601139
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-29(25,26)28-13-12-27-20-10-3-16(4-11-20)2-9-19-14-24-21(15-23-19)17-5-7-18(22)8-6-17/h3-8,10-11,14-15H,12-13H2,1H3
InChIKeyMLSJTYQFWPFQDE-UHFFFAOYSA-N
XLogP3.55
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate
CID 86601132
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
2-(3,4-dichlorophenoxy)ethyl methanesulfonate
CID 150853890
3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-2-methylpropane-1-sulfonic acid
CID 91287879
2-(4-chlorophenoxy)ethanol;methanesulfonic acid
CID 71365177
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine
CID 69057482
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
CID 11497172
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol
CID 69059827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate (CID 86601139) is 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate?
The InChIKey is MLSJTYQFWPFQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-29(25,26)28-13-12-27-20-10-3-16(4-11-20)2-9-19-14-24-21(15-23-19)17-5-7-18(22)8-6-17/h3-8,10-11,14-15H,12-13H2,1H3.
What are the key properties of 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate?
2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate has a molecular weight of 428.90 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 86601139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).