1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid

C16H23NO6S — CID 122083322

IUPAC1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOCCOc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C16H23NO6S/c1-12-3-4-13(16(18)19)11-17(12)24(20,21)15-7-5-14(6-8-15)23-10-9-22-2/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyPFIRGKXKPAIJJL-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.59
Rot. Bonds7

About 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid

1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083322) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122083322
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOCCOc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C16H23NO6S/c1-12-3-4-13(16(18)19)11-17(12)24(20,21)15-7-5-14(6-8-15)23-10-9-22-2/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyPFIRGKXKPAIJJL-UHFFFAOYSA-N
XLogP1.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122083316
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083252
(3R)-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidin-3-ol
CID 66291408
6-methyl-1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104210
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
N-cyclopropyl-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46596105

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122083322) is 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid is COCCOc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is PFIRGKXKPAIJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-12-3-4-13(16(18)19)11-17(12)24(20,21)15-7-5-14(6-8-15)23-10-9-22-2/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).