3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid

C18H22N4O4S — CID 110120298

IUPAC3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCCC(c2cncc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-8-4-7-15(12-22)17-11-19-10-16(20-17)13-5-3-6-14(9-13)18(23)24/h3,5-6,9-11,15H,4,7-8,12H2,1-2H3,(H,23,24)
InChIKeyJDOCTITZMZDICV-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.83
Rot. Bonds5

About 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid

3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid (PubChem CID 110120298) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
PubChem CID110120298
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCCC(c2cncc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-8-4-7-15(12-22)17-11-19-10-16(20-17)13-5-3-6-14(9-13)18(23)24/h3,5-6,9-11,15H,4,7-8,12H2,1-2H3,(H,23,24)
InChIKeyJDOCTITZMZDICV-UHFFFAOYSA-N
XLogP1.83
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 124940879
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]-2-pyridinyl]benzamide
CID 110249555
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354
5-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125005344
N,N-dimethyl-3-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidine-1-sulfonamide
CID 110095318
4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid
CID 110112232
5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124992100
N,N-dimethyl-3-(6-methylpyrazin-2-yl)piperidine-1-sulfonamide
CID 110257001
N,N-dimethyl-3-[6-(1-propylpyrazol-4-yl)pyrazin-2-yl]piperidine-1-sulfonamide
CID 110102274
3-[3-[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzamide
CID 95819022
N,N-dimethyl-3-[6-(2-propan-2-ylpyrazol-3-yl)pyrazin-2-yl]piperidine-1-sulfonamide
CID 110101619
5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124948268

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid (CID 110120298) is 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid is CN(C)S(=O)(=O)N1CCCC(c2cncc(-c3cccc(C(=O)O)c3)n2)C1.
What is the InChIKey of 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is JDOCTITZMZDICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-21(2)27(25,26)22-8-4-7-15(12-22)17-11-19-10-16(20-17)13-5-3-6-14(9-13)18(23)24/h3,5-6,9-11,15H,4,7-8,12H2,1-2H3,(H,23,24).
What are the key properties of 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 390.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).