2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile

C10H19N3O2S — CID 55219205

IUPAC2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile
SMILESCCN(CC)C1CCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C10H19N3O2S/c1-3-12(4-2)10-5-7-13(9-10)16(14,15)8-6-11/h10H,3-5,7-9H2,1-2H3
InChIKeyLOGBAGBKBQWACO-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.26
Rot. Bonds5

About 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile

2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile (PubChem CID 55219205) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile
PubChem CID55219205
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile
SMILESCCN(CC)C1CCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C10H19N3O2S/c1-3-12(4-2)10-5-7-13(9-10)16(14,15)8-6-11/h10H,3-5,7-9H2,1-2H3
InChIKeyLOGBAGBKBQWACO-UHFFFAOYSA-N
XLogP0.26
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile?
The IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile (CID 55219205) is 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile is CCN(CC)C1CCN(S(=O)(=O)CC#N)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile?
The InChIKey is LOGBAGBKBQWACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-3-12(4-2)10-5-7-13(9-10)16(14,15)8-6-11/h10H,3-5,7-9H2,1-2H3.
What are the key properties of 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile?
2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile has a molecular weight of 245.35 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile is sourced from PubChem (CID 55219205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).