3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid

C14H11ClF3N3O4S — CID 141326678

IUPAC3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid
SMILESCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O4S/c1-21(12-11(13(22)23)19-4-5-20-12)26(24,25)7-8-6-9(14(16,17)18)2-3-10(8)15/h2-6H,7H2,1H3,(H,22,23)
InChIKeyDHNGRDXBFRJFGG-UHFFFAOYSA-N
MW409.77 g/mol
LogP2.81
Rot. Bonds5

About 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid

3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid (PubChem CID 141326678) has the molecular formula C14H11ClF3N3O4S and a molecular weight of 409.77 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid
PubChem CID141326678
Molecular FormulaC14H11ClF3N3O4S
Molecular Weight409.77 g/mol
Exact Mass409.01
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid
SMILESCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O4S/c1-21(12-11(13(22)23)19-4-5-20-12)26(24,25)7-8-6-9(14(16,17)18)2-3-10(8)15/h2-6H,7H2,1H3,(H,22,23)
InChIKeyDHNGRDXBFRJFGG-UHFFFAOYSA-N
XLogP2.81
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]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

Related Compounds

3-[(3-Chloro-2-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid
CID 63260229
3-(4-Chloro-3-trifluoromethyl-benzenesulfonylamino)-pyrazine-2-carboxylic acid
CID 57942381
3-(4-Chloro-3-trifluoromethyl-benzenesulfonylamino)-pyrazine-2-carboxylic acid methyl ester
CID 57942622
3-(2-Chloro-5-trifluoromethyl-phenylmethanesulfonylamino)-pyrazine-2-carboxylic acid methyl ester
CID 59623721
3-[(2-Chloro-5-trifluoromethyl-phenyl-methanesulfonyl)-ethyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623724
3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623731
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623733
Methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 59623737
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-difluoro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623743
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-dichloro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623750
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
Methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639547

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid (CID 141326678) is 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid is CN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid?
The InChIKey is DHNGRDXBFRJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O4S/c1-21(12-11(13(22)23)19-4-5-20-12)26(24,25)7-8-6-9(14(16,17)18)2-3-10(8)15/h2-6H,7H2,1H3,(H,22,23).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid?
3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid has a molecular weight of 409.77 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).