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

C14H19NO4S — CID 90488105

IUPAC4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO4S/c1-20(18,19)15-8-6-12(7-9-15)10-11-2-4-13(5-3-11)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyLDERCEUNXZQZLK-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.60
Rot. Bonds4

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

4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid (PubChem CID 90488105) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
PubChem CID90488105
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO4S/c1-20(18,19)15-8-6-12(7-9-15)10-11-2-4-13(5-3-11)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyLDERCEUNXZQZLK-UHFFFAOYSA-N
XLogP1.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
4-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]benzoic acid
CID 110120379
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 166213016
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 110112120
4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485
4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
CID 174842373
(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 139786968
4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid
CID 129466996

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid (CID 90488105) is 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid is CS(=O)(=O)N1CCC(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid?
The InChIKey is LDERCEUNXZQZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-20(18,19)15-8-6-12(7-9-15)10-11-2-4-13(5-3-11)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17).
What are the key properties of 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid?
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 90488105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).