methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

C14H10Cl2F3N3O4S — CID 66639547

IUPACmethyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1c(C(F)(F)F)ccc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2F3N3O4S/c1-26-13(23)11-12(21-5-4-20-11)22-27(24,25)6-7-8(14(17,18)19)2-3-9(15)10(7)16/h2-5H,6H2,1H3,(H,21,22)
InChIKeyUTAWQRWCDOLGMW-UHFFFAOYSA-N
MW444.22 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639547) has the molecular formula C14H10Cl2F3N3O4S and a molecular weight of 444.22 g/mol. Its IUPAC name is methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID66639547
Molecular FormulaC14H10Cl2F3N3O4S
Molecular Weight444.22 g/mol
Exact Mass442.97
IUPAC Namemethyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1c(C(F)(F)F)ccc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2F3N3O4S/c1-26-13(23)11-12(21-5-4-20-11)22-27(24,25)6-7-8(14(17,18)19)2-3-9(15)10(7)16/h2-5H,6H2,1H3,(H,21,22)
InChIKeyUTAWQRWCDOLGMW-UHFFFAOYSA-N
XLogP3.53
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (CID 66639547) is methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1c(C(F)(F)F)ccc(Cl)c1Cl.
What is the InChIKey of methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is UTAWQRWCDOLGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O4S/c1-26-13(23)11-12(21-5-4-20-11)22-27(24,25)6-7-8(14(17,18)19)2-3-9(15)10(7)16/h2-5H,6H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 444.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).