3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid

C14H12BrF2N3O4S — CID 141326669

IUPAC3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C14H12BrF2N3O4S/c15-10-4-2-1-3-9(10)8-25(23,24)20(7-11(16)17)13-12(14(21)22)18-5-6-19-13/h1-6,11H,7-8H2,(H,21,22)
InChIKeyQIPPKGIPXCGDDT-UHFFFAOYSA-N
MW436.23 g/mol
LogP2.54
Rot. Bonds7

About 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid

3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid (PubChem CID 141326669) has the molecular formula C14H12BrF2N3O4S and a molecular weight of 436.23 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid
PubChem CID141326669
Molecular FormulaC14H12BrF2N3O4S
Molecular Weight436.23 g/mol
Exact Mass434.97
IUPAC Name3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C14H12BrF2N3O4S/c15-10-4-2-1-3-9(10)8-25(23,24)20(7-11(16)17)13-12(14(21)22)18-5-6-19-13/h1-6,11H,7-8H2,(H,21,22)
InChIKeyQIPPKGIPXCGDDT-UHFFFAOYSA-N
XLogP2.54
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid (CID 141326669) is 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is QIPPKGIPXCGDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3O4S/c15-10-4-2-1-3-9(10)8-25(23,24)20(7-11(16)17)13-12(14(21)22)18-5-6-19-13/h1-6,11H,7-8H2,(H,21,22).
What are the key properties of 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid?
3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 436.23 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).