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

C19H22N2O4S — CID 110120284

IUPAC3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(Cc2cccnc2-c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)21-10-4-5-14(13-21)11-15-8-3-9-20-18(15)16-6-2-7-17(12-16)19(22)23/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,22,23)
InChIKeyUZNBKIBHFRQJNQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.66
Rot. Bonds5

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

3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 110120284) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID110120284
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(Cc2cccnc2-c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H22N2O4S/c1-26(24,25)21-10-4-5-14(13-21)11-15-8-3-9-20-18(15)16-6-2-7-17(12-16)19(22)23/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,22,23)
InChIKeyUZNBKIBHFRQJNQ-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

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Related Compounds

3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110112138
4-[3-[[(3R)-1-(dimethylsulfamoyl)piperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 125019948
4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120379
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-pyridin-4-ylbenzamide
CID 118787590
1-(2-methyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 105116188
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
1-(3-ethyl-2-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 82732453
3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120249
2-(2-methylphenyl)-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazine
CID 110257699
2-[3-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120233
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124985271

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid (CID 110120284) is 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid is CS(=O)(=O)N1CCCC(Cc2cccnc2-c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is UZNBKIBHFRQJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-26(24,25)21-10-4-5-14(13-21)11-15-8-3-9-20-18(15)16-6-2-7-17(12-16)19(22)23/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,22,23).
What are the key properties of 3-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid?
3-[3-[(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-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 110120284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).