3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

C15H13ClF3N3O4S — CID 141326682

IUPAC3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C15H13ClF3N3O4S/c1-2-22(13-12(14(23)24)20-6-7-21-13)27(25,26)8-9-4-3-5-10(11(9)16)15(17,18)19/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyFBPWUMXLHRJZCD-UHFFFAOYSA-N
MW423.80 g/mol
LogP3.20
Rot. Bonds6

About 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (PubChem CID 141326682) has the molecular formula C15H13ClF3N3O4S and a molecular weight of 423.80 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
PubChem CID141326682
Molecular FormulaC15H13ClF3N3O4S
Molecular Weight423.80 g/mol
Exact Mass423.03
IUPAC Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C15H13ClF3N3O4S/c1-2-22(13-12(14(23)24)20-6-7-21-13)27(25,26)8-9-4-3-5-10(11(9)16)15(17,18)19/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyFBPWUMXLHRJZCD-UHFFFAOYSA-N
XLogP3.20
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (CID 141326682) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is CCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is FBPWUMXLHRJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O4S/c1-2-22(13-12(14(23)24)20-6-7-21-13)27(25,26)8-9-4-3-5-10(11(9)16)15(17,18)19/h3-7H,2,8H2,1H3,(H,23,24).
What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 423.80 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).