3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

C14H12Cl2FN3O4S — CID 141326673

IUPAC3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2FN3O4S/c1-2-20(13-12(14(21)22)18-3-4-19-13)25(23,24)7-8-5-11(17)10(16)6-9(8)15/h3-6H,2,7H2,1H3,(H,21,22)
InChIKeyQCRPEBCIWRUGFL-UHFFFAOYSA-N
MW408.24 g/mol
LogP2.98
Rot. Bonds6

About 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (PubChem CID 141326673) has the molecular formula C14H12Cl2FN3O4S and a molecular weight of 408.24 g/mol. Its IUPAC name is 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
PubChem CID141326673
Molecular FormulaC14H12Cl2FN3O4S
Molecular Weight408.24 g/mol
Exact Mass406.99
IUPAC Name3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2FN3O4S/c1-2-20(13-12(14(21)22)18-3-4-19-13)25(23,24)7-8-5-11(17)10(16)6-9(8)15/h3-6H,2,7H2,1H3,(H,21,22)
InChIKeyQCRPEBCIWRUGFL-UHFFFAOYSA-N
XLogP2.98
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-Chloro-2-methylphenyl)sulfonylamino]pyrazine-2-carboxylic acid
CID 63260229
3-(4-Chloro-3-trifluoromethyl-benzenesulfonylamino)-pyrazine-2-carboxylic acid
CID 57942381
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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (CID 141326673) is 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is CCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is QCRPEBCIWRUGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN3O4S/c1-2-20(13-12(14(21)22)18-3-4-19-13)25(23,24)7-8-5-11(17)10(16)6-9(8)15/h3-6H,2,7H2,1H3,(H,21,22).
What are the key properties of 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 408.24 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichloro-5-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).