3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid

C19H22N2O4S — CID 110112138

IUPAC3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(Cc2ccc(-c3cccc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)21-9-3-4-15(13-21)10-14-7-8-18(20-12-14)16-5-2-6-17(11-16)19(22)23/h2,5-8,11-12,15H,3-4,9-10,13H2,1H3,(H,22,23)
InChIKeyPEOMHXDNDFJMFO-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.66
Rot. Bonds5

About 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid

3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 110112138) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID110112138
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(Cc2ccc(-c3cccc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)21-9-3-4-15(13-21)10-14-7-8-18(20-12-14)16-5-2-6-17(11-16)19(22)23/h2,5-8,11-12,15H,3-4,9-10,13H2,1H3,(H,22,23)
InChIKeyPEOMHXDNDFJMFO-UHFFFAOYSA-N
XLogP2.66
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 110112120
4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120284
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125013141
3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120249
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-pyridin-4-ylbenzamide
CID 118787590
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid (CID 110112138) is 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid is CS(=O)(=O)N1CCCC(Cc2ccc(-c3cccc(C(=O)O)c3)nc2)C1.
What is the InChIKey of 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is PEOMHXDNDFJMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-26(24,25)21-9-3-4-15(13-21)10-14-7-8-18(20-12-14)16-5-2-6-17(11-16)19(22)23/h2,5-8,11-12,15H,3-4,9-10,13H2,1H3,(H,22,23).
What are the key properties of 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 374.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 110112138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).