1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one

C14H19NO4S — CID 3806094

IUPAC1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19NO4S/c16-13(9-15-8-4-7-14(15)17)11-20(18,19)10-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
InChIKeyOCWRGULQACIHSH-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.58
Rot. Bonds6

About 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one

1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one (PubChem CID 3806094) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one
PubChem CID3806094
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19NO4S/c16-13(9-15-8-4-7-14(15)17)11-20(18,19)10-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
InChIKeyOCWRGULQACIHSH-UHFFFAOYSA-N
XLogP0.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one (CID 3806094) is 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one is O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one?
The InChIKey is OCWRGULQACIHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-13(9-15-8-4-7-14(15)17)11-20(18,19)10-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2.
What are the key properties of 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one?
1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonyl-2-hydroxypropyl)pyrrolidin-2-one is sourced from PubChem (CID 3806094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).