ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate

C16H16Cl2FN3O4S — CID 59623723

IUPACethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1N(CC)S(=O)(=O)Cc1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C16H16Cl2FN3O4S/c1-3-22(15-14(16(23)26-4-2)20-7-8-21-15)27(24,25)9-10-12(19)6-5-11(17)13(10)18/h5-8H,3-4,9H2,1-2H3
InChIKeyPUVUTJIPXIDPGY-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.46
Rot. Bonds7

About ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate

ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate (PubChem CID 59623723) has the molecular formula C16H16Cl2FN3O4S and a molecular weight of 436.29 g/mol. Its IUPAC name is ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
PubChem CID59623723
Molecular FormulaC16H16Cl2FN3O4S
Molecular Weight436.29 g/mol
Exact Mass435.02
IUPAC Nameethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1N(CC)S(=O)(=O)Cc1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C16H16Cl2FN3O4S/c1-3-22(15-14(16(23)26-4-2)20-7-8-21-15)27(24,25)9-10-12(19)6-5-11(17)13(10)18/h5-8H,3-4,9H2,1-2H3
InChIKeyPUVUTJIPXIDPGY-UHFFFAOYSA-N
XLogP3.46
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Chloro-5-trifluoromethyl-phenylmethanesulfonylamino)-pyrazine-2-carboxylic acid methyl ester
CID 59623721
3-[(2-Chloro-5-trifluoromethyl-phenyl-methanesulfonyl)-ethyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623724
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623733
Methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 59623737
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-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-dichloro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623750
[3-(2,3-Dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623755
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
Methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639547
Methyl 3-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639633
Methyl 3-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639634

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The IUPAC name of ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate (CID 59623723) is ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate is CCOC(=O)c1nccnc1N(CC)S(=O)(=O)Cc1c(F)ccc(Cl)c1Cl.
What is the InChIKey of ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The InChIKey is PUVUTJIPXIDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN3O4S/c1-3-22(15-14(16(23)26-4-2)20-7-8-21-15)27(24,25)9-10-12(19)6-5-11(17)13(10)18/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate has a molecular weight of 436.29 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).