4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid

C17H19N3O4S — CID 110112232

IUPAC4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(c2cncc(-c3ccc(C(=O)O)cc3)n2)C1
InChIInChI=1S/C17H19N3O4S/c1-25(23,24)20-8-2-3-14(11-20)16-10-18-9-15(19-16)12-4-6-13(7-5-12)17(21)22/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyBBUYXNUWNXXMJW-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.98
Rot. Bonds4

About 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid

4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid (PubChem CID 110112232) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid
PubChem CID110112232
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(c2cncc(-c3ccc(C(=O)O)cc3)n2)C1
InChIInChI=1S/C17H19N3O4S/c1-25(23,24)20-8-2-3-14(11-20)16-10-18-9-15(19-16)12-4-6-13(7-5-12)17(21)22/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyBBUYXNUWNXXMJW-UHFFFAOYSA-N
XLogP1.98
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125005344
4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124945130
5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]-1,3-thiazole
CID 125012790
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
2-chloro-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 124938808
5-[6-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 124940879
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298
2-(1-ethylpyrazol-4-yl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 125020173
2-(4-fluorophenyl)-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine
CID 95817962
2-[(3R)-1-methylsulfonylpiperidin-3-yl]-6-phenoxypyrazine
CID 95822186
2-[(3R)-1-methylsulfonylpiperidin-3-yl]-6-(2-propylpyrazol-3-yl)pyrazine
CID 124973464
3-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]imidazo[1,2-a]pyrimidine
CID 110096967

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid (CID 110112232) is 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid is CS(=O)(=O)N1CCCC(c2cncc(-c3ccc(C(=O)O)cc3)n2)C1.
What is the InChIKey of 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid?
The InChIKey is BBUYXNUWNXXMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-25(23,24)20-8-2-3-14(11-20)16-10-18-9-15(19-16)12-4-6-13(7-5-12)17(21)22/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22).
What are the key properties of 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid?
4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110112232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).