4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid

C16H23NO5S — CID 139020353

IUPAC4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid
SMILESCOc1cccc(S(=O)(=O)N2CCCCC2CCCC(=O)O)c1
InChIInChI=1S/C16H23NO5S/c1-22-14-8-5-9-15(12-14)23(20,21)17-11-3-2-6-13(17)7-4-10-16(18)19/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,18,19)
InChIKeyAFRWNBKBXTXEMR-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.49
Rot. Bonds7

About 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid

4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid (PubChem CID 139020353) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid
PubChem CID139020353
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid
SMILESCOc1cccc(S(=O)(=O)N2CCCCC2CCCC(=O)O)c1
InChIInChI=1S/C16H23NO5S/c1-22-14-8-5-9-15(12-14)23(20,21)17-11-3-2-6-13(17)7-4-10-16(18)19/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,18,19)
InChIKeyAFRWNBKBXTXEMR-UHFFFAOYSA-N
XLogP2.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
1-[2-[(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 10499156
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41194152
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41194156
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 81264881
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 42065113
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120728800
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid?
The IUPAC name of 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid (CID 139020353) is 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid?
The canonical SMILES for 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid is COc1cccc(S(=O)(=O)N2CCCCC2CCCC(=O)O)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid?
The InChIKey is AFRWNBKBXTXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-22-14-8-5-9-15(12-14)23(20,21)17-11-3-2-6-13(17)7-4-10-16(18)19/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid?
4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid has a molecular weight of 341.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid is sourced from PubChem (CID 139020353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).