2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid

C16H23NO4S — CID 136533146

IUPAC2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid
SMILESCCc1ccc(CS(=O)(=O)N2CCCC(CC(=O)O)C2)cc1
InChIInChI=1S/C16H23NO4S/c1-2-13-5-7-14(8-6-13)12-22(20,21)17-9-3-4-15(11-17)10-16(18)19/h5-8,15H,2-4,9-12H2,1H3,(H,18,19)
InChIKeyRWMOKORJZQBHKS-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.27
Rot. Bonds6

About 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid

2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid (PubChem CID 136533146) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid
PubChem CID136533146
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid
SMILESCCc1ccc(CS(=O)(=O)N2CCCC(CC(=O)O)C2)cc1
InChIInChI=1S/C16H23NO4S/c1-2-13-5-7-14(8-6-13)12-22(20,21)17-9-3-4-15(11-17)10-16(18)19/h5-8,15H,2-4,9-12H2,1H3,(H,18,19)
InChIKeyRWMOKORJZQBHKS-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-ethylphenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62689955
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid
CID 62691122
2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid
CID 79594109
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011
2-[1-[cyclohexyl(methyl)sulfamoyl]piperidin-3-yl]acetic acid
CID 62690776

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid (CID 136533146) is 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid is CCc1ccc(CS(=O)(=O)N2CCCC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid?
The InChIKey is RWMOKORJZQBHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-2-13-5-7-14(8-6-13)12-22(20,21)17-9-3-4-15(11-17)10-16(18)19/h5-8,15H,2-4,9-12H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid?
2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid has a molecular weight of 325.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 136533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).