6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid

C17H25NO5S — CID 122083316

IUPAC6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)COc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C17H25NO5S/c1-12(2)11-23-15-6-8-16(9-7-15)24(21,22)18-10-14(17(19)20)5-4-13(18)3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyIXYWIHOMRUVGPX-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.60
Rot. Bonds6

About 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid

6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 122083316) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID122083316
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)COc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C17H25NO5S/c1-12(2)11-23-15-6-8-16(9-7-15)24(21,22)18-10-14(17(19)20)5-4-13(18)3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyIXYWIHOMRUVGPX-UHFFFAOYSA-N
XLogP2.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083322
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083252
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
[1-[4-(2-methylpropoxy)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 61408929
6-methyl-1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104210
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 122083316) is 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid is CC(C)COc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is IXYWIHOMRUVGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12(2)11-23-15-6-8-16(9-7-15)24(21,22)18-10-14(17(19)20)5-4-13(18)3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).