2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid

C11H20N2O5S2 — CID 104569215

IUPAC2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCS(=O)(=O)N1CCC(NC(=O)CSCC(=O)O)CC1
InChIInChI=1S/C11H20N2O5S2/c1-2-20(17,18)13-5-3-9(4-6-13)12-10(14)7-19-8-11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyNYKQJDXVYUOZQK-UHFFFAOYSA-N
MW324.42 g/mol
LogP-0.27
Rot. Bonds7

About 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569215) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569215
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCS(=O)(=O)N1CCC(NC(=O)CSCC(=O)O)CC1
InChIInChI=1S/C11H20N2O5S2/c1-2-20(17,18)13-5-3-9(4-6-13)12-10(14)7-19-8-11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyNYKQJDXVYUOZQK-UHFFFAOYSA-N
XLogP-0.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-oxopentanoic acid
CID 60942022
2-(cyclopropylamino)-N-(1-ethylsulfonylpiperidin-4-yl)acetamide
CID 61274504
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483
3-(ethylamino)-N-(1-ethylsulfonylpiperidin-4-yl)propanamide
CID 62834981
N-(1-ethylsulfonylpiperidin-4-yl)-2-(prop-2-ynylamino)acetamide
CID 79287512
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250
2-(1-adamantyl)-N-(1-ethylsulfonylpiperidin-4-yl)acetamide
CID 108559964
2-(4-aminophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)acetamide;hydrochloride
CID 119702884
2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241575
N-(1-ethylsulfonylpiperidin-4-yl)-4-(propan-2-ylamino)butanamide
CID 61275650
2-[2-oxo-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl]sulfanylacetic acid
CID 104569240

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569215) is 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid is CCS(=O)(=O)N1CCC(NC(=O)CSCC(=O)O)CC1.
What is the InChIKey of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NYKQJDXVYUOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-2-20(17,18)13-5-3-9(4-6-13)12-10(14)7-19-8-11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 324.42 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).