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

C18H21N3O4S — CID 110112210

IUPAC4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(Cc2nccnc2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-10-2-3-13(12-21)11-16-17(20-9-8-19-16)14-4-6-15(7-5-14)18(22)23/h4-9,13H,2-3,10-12H2,1H3,(H,22,23)
InChIKeyOIZMSAYWHMTGBN-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.06
Rot. Bonds5

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

4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid (PubChem CID 110112210) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
PubChem CID110112210
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(Cc2nccnc2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-10-2-3-13(12-21)11-16-17(20-9-8-19-16)14-4-6-15(7-5-14)18(22)23/h4-9,13H,2-3,10-12H2,1H3,(H,22,23)
InChIKeyOIZMSAYWHMTGBN-UHFFFAOYSA-N
XLogP2.06
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125009289
2-(2-methylphenyl)-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazine
CID 110257699
2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 95804524
4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 125019948
3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120284
4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120379
4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485
4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
2-(1-methylimidazol-2-yl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrazine
CID 124968603
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110112138

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid (CID 110112210) is 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid is CS(=O)(=O)N1CCCC(Cc2nccnc2-c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is OIZMSAYWHMTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-26(24,25)21-10-2-3-13(12-21)11-16-17(20-9-8-19-16)14-4-6-15(7-5-14)18(22)23/h4-9,13H,2-3,10-12H2,1H3,(H,22,23).
What are the key properties of 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110112210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).