1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

C16H23NO5S — CID 122105655

IUPAC1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOCCc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO5S/c1-12-9-14(16(18)19)11-17(10-12)23(20,21)15-5-3-13(4-6-15)7-8-22-2/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyDFQJJQKFRZQJAA-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.61
Rot. Bonds6

About 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105655) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105655
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOCCc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO5S/c1-12-9-14(16(18)19)11-17(10-12)23(20,21)15-5-3-13(4-6-15)7-8-22-2/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyDFQJJQKFRZQJAA-UHFFFAOYSA-N
XLogP1.61
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105832
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106041
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105767
1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105820
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
[(2S,4S)-4-fluoro-1-[4-(2-methoxyethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 128977236
1-[2-methoxyethyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122105789
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105655) is 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is COCCc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DFQJJQKFRZQJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12-9-14(16(18)19)11-17(10-12)23(20,21)15-5-3-13(4-6-15)7-8-22-2/h3-6,12,14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).