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

C15H14F3N3O4S — CID 141238517

IUPAC3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O4S/c1-2-21(13-12(14(22)23)19-6-7-20-13)26(24,25)9-10-4-3-5-11(8-10)15(16,17)18/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyRNBNDMTXFXQYQP-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.55
Rot. Bonds6

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

3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (PubChem CID 141238517) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
PubChem CID141238517
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Name3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O4S/c1-2-21(13-12(14(22)23)19-6-7-20-13)26(24,25)9-10-4-3-5-11(8-10)15(16,17)18/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyRNBNDMTXFXQYQP-UHFFFAOYSA-N
XLogP2.55
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid (CID 141238517) is 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is CCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is RNBNDMTXFXQYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-2-21(13-12(14(22)23)19-6-7-20-13)26(24,25)9-10-4-3-5-11(8-10)15(16,17)18/h3-8H,2,9H2,1H3,(H,22,23).
What are the key properties of 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid?
3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 389.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141238517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).