2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid

C14H19NO5S — CID 63876826

IUPAC2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO5S/c1-11-2-4-13(5-3-11)21(18,19)15-8-6-12(7-9-15)20-10-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyDEKKAFJJVGLJFD-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.25
Rot. Bonds5

About 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid

2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid (PubChem CID 63876826) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
PubChem CID63876826
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO5S/c1-11-2-4-13(5-3-11)21(18,19)15-8-6-12(7-9-15)20-10-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyDEKKAFJJVGLJFD-UHFFFAOYSA-N
XLogP1.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene
CID 142175614
1-(4-methylphenyl)sulfonyl-4-(1-phenylethoxy)piperidine
CID 154721453
1-(4-bromophenyl)sulfonyl-4-ethoxypiperidine
CID 61217397
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
4-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61219591
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
CID 58235378

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid (CID 63876826) is 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid is Cc1ccc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid?
The InChIKey is DEKKAFJJVGLJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11-2-4-13(5-3-11)21(18,19)15-8-6-12(7-9-15)20-10-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17).
What are the key properties of 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid?
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid has a molecular weight of 313.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63876826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).