3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid

C15H14F3N3O4S2 — CID 141326683

IUPAC3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H14F3N3O4S2/c1-2-21(13-12(14(22)23)19-7-8-20-13)27(24,25)9-10-5-3-4-6-11(10)26-15(16,17)18/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyRTXSYQRAUKYGPV-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.14
Rot. Bonds7

About 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid

3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (PubChem CID 141326683) has the molecular formula C15H14F3N3O4S2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
PubChem CID141326683
Molecular FormulaC15H14F3N3O4S2
Molecular Weight421.42 g/mol
Exact Mass421.04
IUPAC Name3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H14F3N3O4S2/c1-2-21(13-12(14(22)23)19-7-8-20-13)27(24,25)9-10-5-3-4-6-11(10)26-15(16,17)18/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyRTXSYQRAUKYGPV-UHFFFAOYSA-N
XLogP3.14
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (CID 141326683) is 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is CCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is RTXSYQRAUKYGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S2/c1-2-21(13-12(14(22)23)19-7-8-20-13)27(24,25)9-10-5-3-4-6-11(10)26-15(16,17)18/h3-8H,2,9H2,1H3,(H,22,23).
What are the key properties of 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 421.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).