methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate

C15H12Cl2F3N3O4S — CID 59623737

IUPACmethyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)(F)F)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2F3N3O4S/c1-27-14(24)12-13(22-5-4-21-12)23(8-15(18,19)20)28(25,26)7-9-2-3-10(16)6-11(9)17/h2-6H,7-8H2,1H3
InChIKeyZZMZEKCZUQKREZ-UHFFFAOYSA-N
MW458.25 g/mol
LogP3.47
Rot. Bonds6

About methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate

methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate (PubChem CID 59623737) has the molecular formula C15H12Cl2F3N3O4S and a molecular weight of 458.25 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
PubChem CID59623737
Molecular FormulaC15H12Cl2F3N3O4S
Molecular Weight458.25 g/mol
Exact Mass456.99
IUPAC Namemethyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)(F)F)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2F3N3O4S/c1-27-14(24)12-13(22-5-4-21-12)23(8-15(18,19)20)28(25,26)7-9-2-3-10(16)6-11(9)17/h2-6H,7-8H2,1H3
InChIKeyZZMZEKCZUQKREZ-UHFFFAOYSA-N
XLogP3.47
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate (CID 59623737) is methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)(F)F)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is ZZMZEKCZUQKREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O4S/c1-27-14(24)12-13(22-5-4-21-12)23(8-15(18,19)20)28(25,26)7-9-2-3-10(16)6-11(9)17/h2-6H,7-8H2,1H3.
What are the key properties of methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 458.25 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).