(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C21H21N3O4S — CID 95050531

IUPAC(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](c3nc(CCS(=O)(=O)c4ccccc4)no3)CC2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-15-7-9-17(10-8-15)24-14-16(13-20(24)25)21-22-19(23-28-21)11-12-29(26,27)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3/t16-/m0/s1
InChIKeyIZXJLFZVMJJUKC-INIZCTEOSA-N
MW411.48 g/mol
LogP2.91
Rot. Bonds6

About (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 95050531) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID95050531
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](c3nc(CCS(=O)(=O)c4ccccc4)no3)CC2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-15-7-9-17(10-8-15)24-14-16(13-20(24)25)21-22-19(23-28-21)11-12-29(26,27)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3/t16-/m0/s1
InChIKeyIZXJLFZVMJJUKC-INIZCTEOSA-N
XLogP2.91
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 95050531) is (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@@H](c3nc(CCS(=O)(=O)c4ccccc4)no3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is IZXJLFZVMJJUKC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-15-7-9-17(10-8-15)24-14-16(13-20(24)25)21-22-19(23-28-21)11-12-29(26,27)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 411.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 95050531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).