5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid

C17H21NO5S — CID 122106185

IUPAC5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2ccc3c(c2)C(=O)CCC3)C1
InChIInChI=1S/C17H21NO5S/c1-11-7-13(17(20)21)10-18(9-11)24(22,23)14-6-5-12-3-2-4-16(19)15(12)8-14/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H,20,21)
InChIKeyOGTCXJDOQQDBPE-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.94
Rot. Bonds3

About 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid

5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid (PubChem CID 122106185) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
PubChem CID122106185
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2ccc3c(c2)C(=O)CCC3)C1
InChIInChI=1S/C17H21NO5S/c1-11-7-13(17(20)21)10-18(9-11)24(22,23)14-6-5-12-3-2-4-16(19)15(12)8-14/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H,20,21)
InChIKeyOGTCXJDOQQDBPE-UHFFFAOYSA-N
XLogP1.94
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106041
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105655
1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105767
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid (CID 122106185) is 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2ccc3c(c2)C(=O)CCC3)C1.
What is the InChIKey of 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid?
The InChIKey is OGTCXJDOQQDBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-11-7-13(17(20)21)10-18(9-11)24(22,23)14-6-5-12-3-2-4-16(19)15(12)8-14/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H,20,21).
What are the key properties of 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid?
5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122106185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).