methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate

C16H13Cl3F3N3O4S — CID 59623750

IUPACmethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(Cl)Cl)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13Cl3F3N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-6-10(16(20,21)22)2-3-11(9)17/h2-6,12H,7-8H2,1H3
InChIKeyNYZDGMJWWLEWBY-UHFFFAOYSA-N
MW506.72 g/mol
LogP4.08
Rot. Bonds7

About methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate

methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate (PubChem CID 59623750) has the molecular formula C16H13Cl3F3N3O4S and a molecular weight of 506.72 g/mol. Its IUPAC name is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate
PubChem CID59623750
Molecular FormulaC16H13Cl3F3N3O4S
Molecular Weight506.72 g/mol
Exact Mass504.96
IUPAC Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(Cl)Cl)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13Cl3F3N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-6-10(16(20,21)22)2-3-11(9)17/h2-6,12H,7-8H2,1H3
InChIKeyNYZDGMJWWLEWBY-UHFFFAOYSA-N
XLogP4.08
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate (CID 59623750) is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(Cl)Cl)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is NYZDGMJWWLEWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3F3N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-6-10(16(20,21)22)2-3-11(9)17/h2-6,12H,7-8H2,1H3.
What are the key properties of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 506.72 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-dichloroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).