2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide

C21H17ClFN3O4S — CID 67486776

IUPAC2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide
SMILESO=C(Nc1cnccn1)C(Oc1ccc(Cl)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H17ClFN3O4S/c22-14-3-8-18(17(23)11-14)30-20(21(27)26-19-12-24-9-10-25-19)13-1-4-15(5-2-13)31(28,29)16-6-7-16/h1-5,8-12,16,20H,6-7H2,(H,25,26,27)
InChIKeyJYOWKVJUGNJJJL-UHFFFAOYSA-N
MW461.90 g/mol
LogP3.96
Rot. Bonds7

About 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide

2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide (PubChem CID 67486776) has the molecular formula C21H17ClFN3O4S and a molecular weight of 461.90 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide
PubChem CID67486776
Molecular FormulaC21H17ClFN3O4S
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC Name2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide
SMILESO=C(Nc1cnccn1)C(Oc1ccc(Cl)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H17ClFN3O4S/c22-14-3-8-18(17(23)11-14)30-20(21(27)26-19-12-24-9-10-25-19)13-1-4-15(5-2-13)31(28,29)16-6-7-16/h1-5,8-12,16,20H,6-7H2,(H,25,26,27)
InChIKeyJYOWKVJUGNJJJL-UHFFFAOYSA-N
XLogP3.96
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide?
The IUPAC name of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide (CID 67486776) is 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide is O=C(Nc1cnccn1)C(Oc1ccc(Cl)cc1F)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide?
The InChIKey is JYOWKVJUGNJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O4S/c22-14-3-8-18(17(23)11-14)30-20(21(27)26-19-12-24-9-10-25-19)13-1-4-15(5-2-13)31(28,29)16-6-7-16/h1-5,8-12,16,20H,6-7H2,(H,25,26,27).
What are the key properties of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide?
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide has a molecular weight of 461.90 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-pyrazin-2-ylacetamide is sourced from PubChem (CID 67486776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).