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

C15H13ClF3N3O4S — CID 66639710

IUPACmethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCS(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13ClF3N3O4S/c1-26-14(23)12-13(21-5-4-20-12)22-8-27(24,25)7-9-6-10(15(17,18)19)2-3-11(9)16/h2-6H,7-8H2,1H3,(H,21,22)
InChIKeyIABUSWORQFHHBK-UHFFFAOYSA-N
MW423.80 g/mol
LogP2.92
Rot. Bonds6

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

methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate (PubChem CID 66639710) 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]methylsulfonylmethylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate
PubChem CID66639710
Molecular FormulaC15H13ClF3N3O4S
Molecular Weight423.80 g/mol
Exact Mass423.03
IUPAC Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCS(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13ClF3N3O4S/c1-26-14(23)12-13(21-5-4-20-12)22-8-27(24,25)7-9-6-10(15(17,18)19)2-3-11(9)16/h2-6H,7-8H2,1H3,(H,21,22)
InChIKeyIABUSWORQFHHBK-UHFFFAOYSA-N
XLogP2.92
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate (CID 66639710) is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NCS(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate?
The InChIKey is IABUSWORQFHHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O4S/c1-26-14(23)12-13(21-5-4-20-12)22-8-27(24,25)7-9-6-10(15(17,18)19)2-3-11(9)16/h2-6H,7-8H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate?
methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate has a molecular weight of 423.80 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).