1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

C12H24N2O4S2 — CID 79622150

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCS(=O)(=O)N1CCCC(CC(N)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H24N2O4S2/c1-19(15,16)14-5-2-3-10(8-14)7-12(13)11-4-6-20(17,18)9-11/h10-12H,2-9,13H2,1H3
InChIKeyPFTABCQKMYKYST-UHFFFAOYSA-N
MW324.47 g/mol
LogP-0.19
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (PubChem CID 79622150) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
PubChem CID79622150
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCS(=O)(=O)N1CCCC(CC(N)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H24N2O4S2/c1-19(15,16)14-5-2-3-10(8-14)7-12(13)11-4-6-20(17,18)9-11/h10-12H,2-9,13H2,1H3
InChIKeyPFTABCQKMYKYST-UHFFFAOYSA-N
XLogP-0.19
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
1-(4-ethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79610293
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 115336614
1-(4,4-difluorocyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105166994
1-(1-methylcyclopentyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011006
1-(1-methylsulfonylpiperidin-3-yl)-3-(thian-4-yl)propan-2-amine
CID 105166960
1-(5-methyloxolan-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011041
1-(3-methyloxolan-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011185
5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 79953434
[1-(7-bicyclo[4.1.0]heptanyl)-2-(1-methylsulfonylpiperidin-3-yl)ethyl]hydrazine
CID 105322801
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612122

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (CID 79622150) is 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is CS(=O)(=O)N1CCCC(CC(N)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The InChIKey is PFTABCQKMYKYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S2/c1-19(15,16)14-5-2-3-10(8-14)7-12(13)11-4-6-20(17,18)9-11/h10-12H,2-9,13H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine has a molecular weight of 324.47 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is sourced from PubChem (CID 79622150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).