1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid

C12H23NO6S2 — CID 63245394

IUPAC1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO6S2/c1-3-5-12(11(14)15)6-4-7-13(10-12)21(18,19)9-8-20(2,16)17/h3-10H2,1-2H3,(H,14,15)
InChIKeyXCDRACKAXGAJMU-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.33
Rot. Bonds7

About 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid

1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 63245394) has the molecular formula C12H23NO6S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID63245394
Molecular FormulaC12H23NO6S2
Molecular Weight341.45 g/mol
Exact Mass341.10
IUPAC Name1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO6S2/c1-3-5-12(11(14)15)6-4-7-13(10-12)21(18,19)9-8-20(2,16)17/h3-10H2,1-2H3,(H,14,15)
InChIKeyXCDRACKAXGAJMU-UHFFFAOYSA-N
XLogP0.33
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 82838688
(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97112561
(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 97143108
3-ethyl-1-(2-methoxyethylsulfonyl)piperidine-3-carboxylic acid
CID 63136190
1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55176044
1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146034
1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
CID 65097732
1-acetyl-3-propylpiperidine-3-carboxylic acid
CID 63134362
1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 95017870
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
1-ethylsulfonyl-3-hydroxypiperidine-3-carboxylic acid
CID 130861327

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid (CID 63245394) is 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(S(=O)(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is XCDRACKAXGAJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S2/c1-3-5-12(11(14)15)6-4-7-13(10-12)21(18,19)9-8-20(2,16)17/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid?
1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63245394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).