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

C16H15ClF3N3O4S — CID 59623724

IUPACmethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H15ClF3N3O4S/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
InChIKeyFIKABRKULPATKY-UHFFFAOYSA-N
MW437.83 g/mol
LogP3.29
Rot. Bonds6

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

methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate (PubChem CID 59623724) has the molecular formula C16H15ClF3N3O4S and a molecular weight of 437.83 g/mol. Its IUPAC name is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
PubChem CID59623724
Molecular FormulaC16H15ClF3N3O4S
Molecular Weight437.83 g/mol
Exact Mass437.04
IUPAC Namemethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H15ClF3N3O4S/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
InChIKeyFIKABRKULPATKY-UHFFFAOYSA-N
XLogP3.29
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Chloro-3-trifluoromethyl-benzenesulfonylamino)-pyrazine-2-carboxylic acid methyl ester
CID 57942622
3-(2-Chloro-5-trifluoromethyl-phenylmethanesulfonylamino)-pyrazine-2-carboxylic acid methyl ester
CID 59623721
Ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 59623723
[3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623725
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623733
Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
Methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 59623737
Isobutyric acid 3-(2,4-dichloro-phenyl)-1-(2-fluoroethyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-yl ester
CID 59623738
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-difluoro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623743
Methyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623747
[3-(2,4-Dichlorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623748
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-dichloro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623750

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate (CID 59623724) is methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate is CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The InChIKey is FIKABRKULPATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4S/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-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate has a molecular weight of 437.83 g/mol, XLogP of 3.29, 6 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-ethylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).