1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one

C20H19N3O4S — CID 126816224

IUPAC1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Cc2nc(CS(=O)(=O)c3ccccc3)no2)cc1
InChIInChI=1S/C20H19N3O4S/c24-20-7-4-12-23(20)16-10-8-15(9-11-16)13-19-21-18(22-27-19)14-28(25,26)17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-14H2
InChIKeyUOKUXALTCQGOHN-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.76
Rot. Bonds6

About 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one

1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 126816224) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one
PubChem CID126816224
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Cc2nc(CS(=O)(=O)c3ccccc3)no2)cc1
InChIInChI=1S/C20H19N3O4S/c24-20-7-4-12-23(20)16-10-8-15(9-11-16)13-19-21-18(22-27-19)14-28(25,26)17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-14H2
InChIKeyUOKUXALTCQGOHN-UHFFFAOYSA-N
XLogP2.76
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 75356713
N-[4-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636091
N-(2-methyl-3-phenylpropyl)-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 110356537
N-(naphthalen-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99599483
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28954772
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553974
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
1-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8841173
4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 30386601
N-(naphthalen-1-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 95045248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one (CID 126816224) is 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(Cc2nc(CS(=O)(=O)c3ccccc3)no2)cc1.
What is the InChIKey of 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is UOKUXALTCQGOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-20-7-4-12-23(20)16-10-8-15(9-11-16)13-19-21-18(22-27-19)14-28(25,26)17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-14H2.
What are the key properties of 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 397.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 126816224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).