3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline

C20H17F4N3O4S — CID 59179159

IUPAC3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C20H17F4N3O4S/c1-32(28,29)16-5-2-14(3-6-16)27(12-13-11-25-8-9-26-13)15-4-7-17(30-19(21)22)18(10-15)31-20(23)24/h2-11,19-20H,12H2,1H3
InChIKeyQEQIJGWYUXLYLC-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.42
Rot. Bonds9

About 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline

3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline (PubChem CID 59179159) has the molecular formula C20H17F4N3O4S and a molecular weight of 471.43 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline
PubChem CID59179159
Molecular FormulaC20H17F4N3O4S
Molecular Weight471.43 g/mol
Exact Mass471.09
IUPAC Name3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C20H17F4N3O4S/c1-32(28,29)16-5-2-14(3-6-16)27(12-13-11-25-8-9-26-13)15-4-7-17(30-19(21)22)18(10-15)31-20(23)24/h2-11,19-20H,12H2,1H3
InChIKeyQEQIJGWYUXLYLC-UHFFFAOYSA-N
XLogP4.42
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline (CID 59179159) is 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline is CS(=O)(=O)c1ccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline?
The InChIKey is QEQIJGWYUXLYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O4S/c1-32(28,29)16-5-2-14(3-6-16)27(12-13-11-25-8-9-26-13)15-4-7-17(30-19(21)22)18(10-15)31-20(23)24/h2-11,19-20H,12H2,1H3.
What are the key properties of 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline?
3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline has a molecular weight of 471.43 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline is sourced from PubChem (CID 59179159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).