1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid

C13H25NO4S — CID 114239893

IUPAC1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CCCCCCC1C(=O)O
InChIInChI=1S/C13H25NO4S/c1-2-19(17,18)11-7-10-14-9-6-4-3-5-8-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16)
InChIKeyAWWYDDFDACGBHR-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.53
Rot. Bonds6

About 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid

1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid (PubChem CID 114239893) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid
PubChem CID114239893
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CCCCCCC1C(=O)O
InChIInChI=1S/C13H25NO4S/c1-2-19(17,18)11-7-10-14-9-6-4-3-5-8-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16)
InChIKeyAWWYDDFDACGBHR-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
1-(3-ethylsulfonylpropyl)piperidine-2-carbothioamide
CID 65093551
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
1-(4,4-dimethylpentyl)azocane-2-carboxylic acid
CID 114239890
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
CID 172742310
CID 172742310
1-(2-propoxyethyl)azepane-2-carboxylic acid
CID 106454718
methyl 1-(2-ethylsulfonylethyl)piperidine-2-carboxylate
CID 78993684
1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid
CID 79354871

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid (CID 114239893) is 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid is CCS(=O)(=O)CCCN1CCCCCCC1C(=O)O.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid?
The InChIKey is AWWYDDFDACGBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-2-19(17,18)11-7-10-14-9-6-4-3-5-8-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16).
What are the key properties of 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid?
1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid has a molecular weight of 291.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid is sourced from PubChem (CID 114239893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).