N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide

C13H23N3O3S — CID 91948580

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C13H23N3O3S/c1-20(18,19)16-6-2-3-12(16)13(17)14-11-9-15-7-4-10(11)5-8-15/h10-12H,2-9H2,1H3,(H,14,17)
InChIKeyNLEYODVFJUJASI-UHFFFAOYSA-N
MW301.41 g/mol
LogP-0.38
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 91948580) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID91948580
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C13H23N3O3S/c1-20(18,19)16-6-2-3-12(16)13(17)14-11-9-15-7-4-10(11)5-8-15/h10-12H,2-9H2,1H3,(H,14,17)
InChIKeyNLEYODVFJUJASI-UHFFFAOYSA-N
XLogP-0.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 91948580) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is NLEYODVFJUJASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-20(18,19)16-6-2-3-12(16)13(17)14-11-9-15-7-4-10(11)5-8-15/h10-12H,2-9H2,1H3,(H,14,17).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91948580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).