methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate

C16H15BrF3N3O4S — CID 66639696

IUPACmethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H15BrF3N3O4S/c1-3-23(14-13(15(24)27-2)21-6-7-22-14)28(25,26)9-10-8-11(16(18,19)20)4-5-12(10)17/h4-8H,3,9H2,1-2H3
InChIKeyLZWRHAAMHIIGCG-UHFFFAOYSA-N
MW482.28 g/mol
LogP3.40
Rot. Bonds6

About methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate

methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate (PubChem CID 66639696) has the molecular formula C16H15BrF3N3O4S and a molecular weight of 482.28 g/mol. Its IUPAC name is methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
PubChem CID66639696
Molecular FormulaC16H15BrF3N3O4S
Molecular Weight482.28 g/mol
Exact Mass480.99
IUPAC Namemethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H15BrF3N3O4S/c1-3-23(14-13(15(24)27-2)21-6-7-22-14)28(25,26)9-10-8-11(16(18,19)20)4-5-12(10)17/h4-8H,3,9H2,1-2H3
InChIKeyLZWRHAAMHIIGCG-UHFFFAOYSA-N
XLogP3.40
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate (CID 66639696) is methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate is CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The InChIKey is LZWRHAAMHIIGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O4S/c1-3-23(14-13(15(24)27-2)21-6-7-22-14)28(25,26)9-10-8-11(16(18,19)20)4-5-12(10)17/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate has a molecular weight of 482.28 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).