methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate

C15H13ClF3N3O4S — CID 66639711

IUPACmethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(C)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13ClF3N3O4S/c1-22(13-12(14(23)26-2)20-5-6-21-13)27(24,25)8-9-7-10(15(17,18)19)3-4-11(9)16/h3-7H,8H2,1-2H3
InChIKeyXFLJEFGIZDVSMH-UHFFFAOYSA-N
MW423.80 g/mol
LogP2.90
Rot. Bonds5

About methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate

methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate (PubChem CID 66639711) has the molecular formula C15H13ClF3N3O4S and a molecular weight of 423.80 g/mol. Its IUPAC name is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate
PubChem CID66639711
Molecular FormulaC15H13ClF3N3O4S
Molecular Weight423.80 g/mol
Exact Mass423.03
IUPAC Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(C)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13ClF3N3O4S/c1-22(13-12(14(23)26-2)20-5-6-21-13)27(24,25)8-9-7-10(15(17,18)19)3-4-11(9)16/h3-7H,8H2,1-2H3
InChIKeyXFLJEFGIZDVSMH-UHFFFAOYSA-N
XLogP2.90
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
Ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 59623723
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-yl] 2,2-dimethylpropanoate
CID 59623725
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623733
Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
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
Methyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623747
[3-(2,4-Dichlorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623748
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-dichloro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623750

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate (CID 66639711) is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(C)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate?
The InChIKey is XFLJEFGIZDVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O4S/c1-22(13-12(14(23)26-2)20-5-6-21-13)27(24,25)8-9-7-10(15(17,18)19)3-4-11(9)16/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate?
methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate has a molecular weight of 423.80 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).