(3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one

C14H19NO3S — CID 139191756

IUPAC(3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one
SMILESCCCN1C[C@@H](C)[C@H](S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C14H19NO3S/c1-3-9-15-10-11(2)13(14(15)16)19(17,18)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyXOUQBKHZMIXLBB-YPMHNXCESA-N
MW281.38 g/mol
LogP1.72
Rot. Bonds4

About (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one

(3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one (PubChem CID 139191756) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one
PubChem CID139191756
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one
SMILESCCCN1C[C@@H](C)[C@H](S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C14H19NO3S/c1-3-9-15-10-11(2)13(14(15)16)19(17,18)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyXOUQBKHZMIXLBB-YPMHNXCESA-N
XLogP1.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
1-(Azepan-1-yl)-2-(benzenesulfonyl)ethanone
CID 851316
1-[3-(Benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
CID 2726018
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide
CID 2997922
3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
CID 3316051
1-(benzenesulfonyl)-N-propylcyclopent-3-ene-1-carboxamide
CID 24816510
[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]-piperidin-1-ylmethanone
CID 24816513
1-(benzenesulfonyl)-N-prop-2-enylcyclopent-3-ene-1-carboxamide
CID 24819532
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenylsulfanyl-acetamide
CID 44337565
2-Pyrrolidinone, 5-(ethylthio)-1-(phenylsulfonyl)-
CID 3078171
2-Pyrrolidinone, 5-(1-(methylethyl)thio)-1-(phenylsulfonyl)-
CID 3078172
1-(benzenesulfonyl)-N-propan-2-ylcyclopent-3-ene-1-carboxamide
CID 24816511

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one (CID 139191756) is (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one is CCCN1C[C@@H](C)[C@H](S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one?
The InChIKey is XOUQBKHZMIXLBB-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-9-15-10-11(2)13(14(15)16)19(17,18)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one?
(3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one has a molecular weight of 281.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzenesulfonyl)-4-methyl-1-propylpyrrolidin-2-one is sourced from PubChem (CID 139191756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).