3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid

C15H13F4N3O4S — CID 141326674

IUPAC3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C15H13F4N3O4S/c1-2-22(13-12(14(23)24)20-6-7-21-13)27(25,26)8-9-10(15(17,18)19)4-3-5-11(9)16/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyHUMODFHYLIPJFR-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.69
Rot. Bonds6

About 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid

3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (PubChem CID 141326674) has the molecular formula C15H13F4N3O4S and a molecular weight of 407.35 g/mol. Its IUPAC name is 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
PubChem CID141326674
Molecular FormulaC15H13F4N3O4S
Molecular Weight407.35 g/mol
Exact Mass407.06
IUPAC Name3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C15H13F4N3O4S/c1-2-22(13-12(14(23)24)20-6-7-21-13)27(25,26)8-9-10(15(17,18)19)4-3-5-11(9)16/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyHUMODFHYLIPJFR-UHFFFAOYSA-N
XLogP2.69
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (CID 141326674) is 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is CCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is HUMODFHYLIPJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O4S/c1-2-22(13-12(14(23)24)20-6-7-21-13)27(25,26)8-9-10(15(17,18)19)4-3-5-11(9)16/h3-7H,2,8H2,1H3,(H,23,24).
What are the key properties of 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 407.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).