6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid

C19H14F3N3O5S — CID 68898760

IUPAC6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)nc2Oc2ccccc2)cc1
InChIInChI=1S/C19H14F3N3O5S/c1-31(28,29)25-12-9-7-11(8-10-12)14-17(30-13-5-3-2-4-6-13)24-16(19(20,21)22)15(23-14)18(26)27/h2-10,25H,1H3,(H,26,27)
InChIKeyBASWJIFPCOYRGP-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.02
Rot. Bonds6

About 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid

6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid (PubChem CID 68898760) has the molecular formula C19H14F3N3O5S and a molecular weight of 453.40 g/mol. Its IUPAC name is 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid
PubChem CID68898760
Molecular FormulaC19H14F3N3O5S
Molecular Weight453.40 g/mol
Exact Mass453.06
IUPAC Name6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)nc2Oc2ccccc2)cc1
InChIInChI=1S/C19H14F3N3O5S/c1-31(28,29)25-12-9-7-11(8-10-12)14-17(30-13-5-3-2-4-6-13)24-16(19(20,21)22)15(23-14)18(26)27/h2-10,25H,1H3,(H,26,27)
InChIKeyBASWJIFPCOYRGP-UHFFFAOYSA-N
XLogP4.02
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The IUPAC name of 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid (CID 68898760) is 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid is CS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)nc2Oc2ccccc2)cc1.
What is the InChIKey of 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The InChIKey is BASWJIFPCOYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5S/c1-31(28,29)25-12-9-7-11(8-10-12)14-17(30-13-5-3-2-4-6-13)24-16(19(20,21)22)15(23-14)18(26)27/h2-10,25H,1H3,(H,26,27).
What are the key properties of 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid has a molecular weight of 453.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 68898760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).