5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one

C18H25NO3S — CID 135069168

IUPAC5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one
SMILESC=CC1C(CCCCC)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-4-6-7-8-15-13-18(20)19(17(15)5-2)23(21,22)16-11-9-14(3)10-12-16/h5,9-12,15,17H,2,4,6-8,13H2,1,3H3
InChIKeyMKRQGASBONRLQY-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.67
Rot. Bonds7

About 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one

5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one (PubChem CID 135069168) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one.

Molecular Properties

Compound Name5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one
PubChem CID135069168
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one
SMILESC=CC1C(CCCCC)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-4-6-7-8-15-13-18(20)19(17(15)5-2)23(21,22)16-11-9-14(3)10-12-16/h5,9-12,15,17H,2,4,6-8,13H2,1,3H3
InChIKeyMKRQGASBONRLQY-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
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CID 1210859
N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
4-cyclohexyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 16294017
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
N-(2-methoxyethyl)-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 4211783
N-cyclopropyl-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 5136036
1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one
CID 766932
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one?
The IUPAC name of 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one (CID 135069168) is 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one.
What is the SMILES notation for 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one?
The canonical SMILES for 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one is C=CC1C(CCCCC)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one?
The InChIKey is MKRQGASBONRLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-6-7-8-15-13-18(20)19(17(15)5-2)23(21,22)16-11-9-14(3)10-12-16/h5,9-12,15,17H,2,4,6-8,13H2,1,3H3.
What are the key properties of 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one?
5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one has a molecular weight of 335.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one is sourced from PubChem (CID 135069168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).