6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid

C16H23NO4S — CID 122104341

IUPAC6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)c1cccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C16H23NO4S/c1-11(2)13-5-4-6-15(9-13)22(20,21)17-10-14(16(18)19)8-7-12(17)3/h4-6,9,11-12,14H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyDMKQCNKFCSOLIV-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.68
Rot. Bonds4

About 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid

6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122104341) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122104341
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)c1cccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C16H23NO4S/c1-11(2)13-5-4-6-15(9-13)22(20,21)17-10-14(16(18)19)8-7-12(17)3/h4-6,9,11-12,14H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyDMKQCNKFCSOLIV-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083252
6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122083316
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
1-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]ethanol
CID 54882754
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083322
1-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]ethanamine
CID 54882423
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122104341) is 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid is CC(C)c1cccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is DMKQCNKFCSOLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(2)13-5-4-6-15(9-13)22(20,21)17-10-14(16(18)19)8-7-12(17)3/h4-6,9,11-12,14H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).