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

C14H11ClF3N3O4S — CID 59623721

IUPACmethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O4S/c1-25-13(22)11-12(20-5-4-19-11)21-26(23,24)7-8-6-9(14(16,17)18)2-3-10(8)15/h2-6H,7H2,1H3,(H,20,21)
InChIKeyVUFJWHWGQATWKK-UHFFFAOYSA-N
MW409.77 g/mol
LogP2.88
Rot. Bonds5

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

methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 59623721) has the molecular formula C14H11ClF3N3O4S and a molecular weight of 409.77 g/mol. Its IUPAC name is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID59623721
Molecular FormulaC14H11ClF3N3O4S
Molecular Weight409.77 g/mol
Exact Mass409.01
IUPAC Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O4S/c1-25-13(22)11-12(20-5-4-19-11)21-26(23,24)7-8-6-9(14(16,17)18)2-3-10(8)15/h2-6H,7H2,1H3,(H,20,21)
InChIKeyVUFJWHWGQATWKK-UHFFFAOYSA-N
XLogP2.88
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(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-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-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 59623769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (CID 59623721) is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is VUFJWHWGQATWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O4S/c1-25-13(22)11-12(20-5-4-19-11)21-26(23,24)7-8-6-9(14(16,17)18)2-3-10(8)15/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 409.77 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).