1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide

C12H21N3O4S — CID 71785476

IUPAC1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCCN2CCCC2=O)C1
InChIInChI=1S/C12H21N3O4S/c1-20(18,19)15-8-10(9-15)12(17)13-5-3-7-14-6-2-4-11(14)16/h10H,2-9H2,1H3,(H,13,17)
InChIKeyIMJCNZICFZQHEM-UHFFFAOYSA-N
MW303.38 g/mol
LogP-0.99
Rot. Bonds6

About 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide

1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide (PubChem CID 71785476) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide
PubChem CID71785476
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCCN2CCCC2=O)C1
InChIInChI=1S/C12H21N3O4S/c1-20(18,19)15-8-10(9-15)12(17)13-5-3-7-14-6-2-4-11(14)16/h10H,2-9H2,1H3,(H,13,17)
InChIKeyIMJCNZICFZQHEM-UHFFFAOYSA-N
XLogP-0.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide (CID 71785476) is 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)NCCCN2CCCC2=O)C1.
What is the InChIKey of 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide?
The InChIKey is IMJCNZICFZQHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20(18,19)15-8-10(9-15)12(17)13-5-3-7-14-6-2-4-11(14)16/h10H,2-9H2,1H3,(H,13,17).
What are the key properties of 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide?
1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide has a molecular weight of 303.38 g/mol, XLogP of -0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-3-carboxamide is sourced from PubChem (CID 71785476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).