2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine

C12H22N4O2S2 — CID 66383878

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCCS(=O)(=O)C1CSCCN1C(CN)c1cnn(C)c1
InChIInChI=1S/C12H22N4O2S2/c1-3-20(17,18)12-9-19-5-4-16(12)11(6-13)10-7-14-15(2)8-10/h7-8,11-12H,3-6,9,13H2,1-2H3
InChIKeyJXJLNCGFEFGNHH-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.23
Rot. Bonds5

About 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine

2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 66383878) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID66383878
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCCS(=O)(=O)C1CSCCN1C(CN)c1cnn(C)c1
InChIInChI=1S/C12H22N4O2S2/c1-3-20(17,18)12-9-19-5-4-16(12)11(6-13)10-7-14-15(2)8-10/h7-8,11-12H,3-6,9,13H2,1-2H3
InChIKeyJXJLNCGFEFGNHH-UHFFFAOYSA-N
XLogP0.23
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (CID 66383878) is 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine is CCS(=O)(=O)C1CSCCN1C(CN)c1cnn(C)c1.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is JXJLNCGFEFGNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-3-20(17,18)12-9-19-5-4-16(12)11(6-13)10-7-14-15(2)8-10/h7-8,11-12H,3-6,9,13H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine?
2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 318.47 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 66383878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).