methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate

C16H15ClF3N3O4S — CID 66639646

IUPACmethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O4S/c1-3-23(14-13(15(24)27-2)21-6-7-22-14)28(25,26)9-10-4-5-11(17)8-12(10)16(18,19)20/h4-8H,3,9H2,1-2H3
InChIKeyCPERXMXGLHKOEL-UHFFFAOYSA-N
MW437.83 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate

methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate (PubChem CID 66639646) has the molecular formula C16H15ClF3N3O4S and a molecular weight of 437.83 g/mol. Its IUPAC name is methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
PubChem CID66639646
Molecular FormulaC16H15ClF3N3O4S
Molecular Weight437.83 g/mol
Exact Mass437.04
IUPAC Namemethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O4S/c1-3-23(14-13(15(24)27-2)21-6-7-22-14)28(25,26)9-10-4-5-11(17)8-12(10)16(18,19)20/h4-8H,3,9H2,1-2H3
InChIKeyCPERXMXGLHKOEL-UHFFFAOYSA-N
XLogP3.29
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate (CID 66639646) is methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate is CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The InChIKey is CPERXMXGLHKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4S/c1-3-23(14-13(15(24)27-2)21-6-7-22-14)28(25,26)9-10-4-5-11(17)8-12(10)16(18,19)20/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate has a molecular weight of 437.83 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).