3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

C15H13BrF3N3O4S — CID 141326677

IUPAC3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3N3O4S/c1-2-22(13-12(14(23)24)20-5-6-21-13)27(25,26)8-9-7-10(15(17,18)19)3-4-11(9)16/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyCLHXWIWXGUEKPV-UHFFFAOYSA-N
MW468.25 g/mol
LogP3.31
Rot. Bonds6

About 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid

3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (PubChem CID 141326677) has the molecular formula C15H13BrF3N3O4S and a molecular weight of 468.25 g/mol. Its IUPAC name is 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
PubChem CID141326677
Molecular FormulaC15H13BrF3N3O4S
Molecular Weight468.25 g/mol
Exact Mass466.98
IUPAC Name3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
SMILESCCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3N3O4S/c1-2-22(13-12(14(23)24)20-5-6-21-13)27(25,26)8-9-7-10(15(17,18)19)3-4-11(9)16/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyCLHXWIWXGUEKPV-UHFFFAOYSA-N
XLogP3.31
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639656
Methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639696
Methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639703
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639709
Methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639744
3-[(2-Chloro-6-fluoro-3-methylphenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
CID 68437000
Methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
CID 87086486
Methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
CID 87086605
Methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
CID 87086609
Methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
CID 87086699
3-[Ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylic acid
CID 141238517
3-[(3-Bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
CID 141326667

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid (CID 141326677) is 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is CCN(c1nccnc1C(=O)O)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is CLHXWIWXGUEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3O4S/c1-2-22(13-12(14(23)24)20-5-6-21-13)27(25,26)8-9-7-10(15(17,18)19)3-4-11(9)16/h3-7H,2,8H2,1H3,(H,23,24).
What are the key properties of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid?
3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 468.25 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).