2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid

C10H19NO6S2 — CID 63245000

IUPAC2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C10H19NO6S2/c1-18(14,15)6-7-19(16,17)11-5-3-2-4-9(11)8-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyPAZXKKNJTWDILU-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.31
Rot. Bonds6

About 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid

2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid (PubChem CID 63245000) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid
PubChem CID63245000
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C10H19NO6S2/c1-18(14,15)6-7-19(16,17)11-5-3-2-4-9(11)8-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyPAZXKKNJTWDILU-UHFFFAOYSA-N
XLogP-0.31
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468
2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
CID 61459168
1-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]ethanone
CID 63845863
2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61453655
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
CID 82839707
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
N-methyl-1-[1-(2-methylsulfonylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 119991282
2-(1-tert-butylsulfonylpyrrolidin-2-yl)acetic acid
CID 63689892
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylacetic acid
CID 43578571

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid (CID 63245000) is 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid is CS(=O)(=O)CCS(=O)(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid?
The InChIKey is PAZXKKNJTWDILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-18(14,15)6-7-19(16,17)11-5-3-2-4-9(11)8-10(12)13/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid?
2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid has a molecular weight of 313.40 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 63245000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).