methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate

C15H14BrClFN3O4S — CID 66639697

IUPACmethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C15H14BrClFN3O4S/c1-3-21(14-13(15(22)25-2)19-6-7-20-14)26(23,24)8-9-11(18)5-4-10(16)12(9)17/h4-7H,3,8H2,1-2H3
InChIKeyPCPWTFARYNQXMU-UHFFFAOYSA-N
MW466.72 g/mol
LogP3.17
Rot. Bonds6

About methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate

methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate (PubChem CID 66639697) has the molecular formula C15H14BrClFN3O4S and a molecular weight of 466.72 g/mol. Its IUPAC name is methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
PubChem CID66639697
Molecular FormulaC15H14BrClFN3O4S
Molecular Weight466.72 g/mol
Exact Mass464.96
IUPAC Namemethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C15H14BrClFN3O4S/c1-3-21(14-13(15(22)25-2)19-6-7-20-14)26(23,24)8-9-11(18)5-4-10(16)12(9)17/h4-7H,3,8H2,1-2H3
InChIKeyPCPWTFARYNQXMU-UHFFFAOYSA-N
XLogP3.17
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.72
LogP ≤ 53.17
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
Ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 59623723
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-(3-Bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623742
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
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
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 methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate (CID 66639697) is methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate is CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
The InChIKey is PCPWTFARYNQXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN3O4S/c1-3-21(14-13(15(22)25-2)19-6-7-20-14)26(23,24)8-9-11(18)5-4-10(16)12(9)17/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate?
methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate has a molecular weight of 466.72 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).