1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one

C13H17NO4S — CID 2726018

IUPAC1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO4S/c15-11(9-14-8-4-7-13(14)16)10-19(17,18)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2
InChIKeyCDVZSIGBJJKZGA-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.44
Rot. Bonds5

About 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one

1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 2726018) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID2726018
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO4S/c15-11(9-14-8-4-7-13(14)16)10-19(17,18)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2
InChIKeyCDVZSIGBJJKZGA-UHFFFAOYSA-N
XLogP0.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one (CID 2726018) is 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one is O=C1CCCN1CC(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is CDVZSIGBJJKZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-11(9-14-8-4-7-13(14)16)10-19(17,18)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2.
What are the key properties of 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 283.35 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 2726018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).