5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid

C13H25NO6S2 — CID 122106216

IUPAC5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO6S2/c1-10-7-11(12(15)16)9-14(8-10)22(19,20)6-5-13(2,3)21(4,17)18/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyWHBUGMHBCKBDJX-UHFFFAOYSA-N
MW355.48 g/mol
LogP0.57
Rot. Bonds6

About 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid

5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122106216) has the molecular formula C13H25NO6S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122106216
Molecular FormulaC13H25NO6S2
Molecular Weight355.48 g/mol
Exact Mass355.11
IUPAC Name5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO6S2/c1-10-7-11(12(15)16)9-14(8-10)22(19,20)6-5-13(2,3)21(4,17)18/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyWHBUGMHBCKBDJX-UHFFFAOYSA-N
XLogP0.57
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106138
1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105820
1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid
CID 122070160
1-(2,6-dimethylmorpholin-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105624
1-[2-methoxyethyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122105789
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 122105974
1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122106114
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105979
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
5-methyl-1-propylpiperidine-3-carboxylic acid
CID 130942470

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid (CID 122106216) is 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)C1.
What is the InChIKey of 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is WHBUGMHBCKBDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S2/c1-10-7-11(12(15)16)9-14(8-10)22(19,20)6-5-13(2,3)21(4,17)18/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid?
5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).