4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal

C16H19NO4S — CID 11336214

IUPAC4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal
SMILESC=C(CCC=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-12-5-7-14(8-6-12)22(20,21)17-15(9-10-16(17)19)13(2)4-3-11-18/h5-8,11,15H,2-4,9-10H2,1H3
InChIKeyHLILBRXCHVSOIG-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.21
Rot. Bonds6

About 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal

4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal (PubChem CID 11336214) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal
PubChem CID11336214
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal
SMILESC=C(CCC=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-12-5-7-14(8-6-12)22(20,21)17-15(9-10-16(17)19)13(2)4-3-11-18/h5-8,11,15H,2-4,9-10H2,1H3
InChIKeyHLILBRXCHVSOIG-UHFFFAOYSA-N
XLogP2.21
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
CID 44826218
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal
CID 101163622
(2R)-N-methyl-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93059318
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059296
3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 11349564
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
(2R)-N-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 93059288
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal (CID 11336214) is 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal is C=C(CCC=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal?
The InChIKey is HLILBRXCHVSOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-12-5-7-14(8-6-12)22(20,21)17-15(9-10-16(17)19)13(2)4-3-11-18/h5-8,11,15H,2-4,9-10H2,1H3.
What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal?
4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal has a molecular weight of 321.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal is sourced from PubChem (CID 11336214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).