4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid

C18H20N2O4S — CID 166213016

IUPAC4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-3-5-17(6-4-16)25(23,24)20-10-7-14(8-11-20)12-15-2-1-9-19-13-15/h1-6,9,13-14H,7-8,10-12H2,(H,21,22)
InChIKeyUIHKLPCKWSRZEE-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.42
Rot. Bonds5

About 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid

4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 166213016) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID166213016
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-3-5-17(6-4-16)25(23,24)20-10-7-14(8-11-20)12-15-2-1-9-19-13-15/h1-6,9,13-14H,7-8,10-12H2,(H,21,22)
InChIKeyUIHKLPCKWSRZEE-UHFFFAOYSA-N
XLogP2.42
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
CID 63262552
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 50767959
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-[[1-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrrolidin-2-one
CID 159219434
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
4-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 83822125

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid (CID 166213016) is 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(Cc3cccnc3)CC2)cc1.
What is the InChIKey of 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is UIHKLPCKWSRZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-18(22)16-3-5-17(6-4-16)25(23,24)20-10-7-14(8-11-20)12-15-2-1-9-19-13-15/h1-6,9,13-14H,7-8,10-12H2,(H,21,22).
What are the key properties of 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 166213016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).