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

C14H11ClF3N3O4S — CID 66639730

IUPACmethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H11ClF3N3O4S/c1-25-13(22)11-12(20-6-5-19-11)21-26(23,24)7-8-3-2-4-9(10(8)15)14(16,17)18/h2-6H,7H2,1H3,(H,20,21)
InChIKeyVBEMONYSAWEYOT-UHFFFAOYSA-N
MW409.77 g/mol
LogP2.88
Rot. Bonds5

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

methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639730) has the molecular formula C14H11ClF3N3O4S and a molecular weight of 409.77 g/mol. Its IUPAC name is methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID66639730
Molecular FormulaC14H11ClF3N3O4S
Molecular Weight409.77 g/mol
Exact Mass409.01
IUPAC Namemethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H11ClF3N3O4S/c1-25-13(22)11-12(20-6-5-19-11)21-26(23,24)7-8-3-2-4-9(10(8)15)14(16,17)18/h2-6H,7H2,1H3,(H,20,21)
InChIKeyVBEMONYSAWEYOT-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (CID 66639730) is methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is VBEMONYSAWEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O4S/c1-25-13(22)11-12(20-6-5-19-11)21-26(23,24)7-8-3-2-4-9(10(8)15)14(16,17)18/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[[2-chloro-3-(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-3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).