(4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal

C15H17NO4S — CID 11312837

IUPAC(4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC/C2=C\CCC=O)cc1
InChIInChI=1S/C15H17NO4S/c1-12-5-8-14(9-6-12)21(19,20)16-13(4-2-3-11-17)7-10-15(16)18/h4-6,8-9,11H,2-3,7,10H2,1H3/b13-4+
InChIKeyRBLKFOYKBUUHMJ-YIXHJXPBSA-N
MW307.37 g/mol
LogP2.17
Rot. Bonds5

About (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal

(4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal (PubChem CID 11312837) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal.

Molecular Properties

Compound Name(4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal
PubChem CID11312837
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name(4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC/C2=C\CCC=O)cc1
InChIInChI=1S/C15H17NO4S/c1-12-5-8-14(9-6-12)21(19,20)16-13(4-2-3-11-17)7-10-15(16)18/h4-6,8-9,11H,2-3,7,10H2,1H3/b13-4+
InChIKeyRBLKFOYKBUUHMJ-YIXHJXPBSA-N
XLogP2.17
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
2-Pyrrolidinone, 5-ethoxy-1-((4-methylphenyl)sulfonyl)-
CID 3086694
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
1-[(4-Methylphenyl)sulfonyl]pyrrolidine-2,5-dione
CID 254121
(3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15193420
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 23731210
3-Methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 46703874
2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
CID 101487076
(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde
CID 102109583
5-Methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 122377607
(3R,4R)-4-isopropyl-1-tosylpyrrolidine-3-carbaldehyde
CID 127053526

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal?
The IUPAC name of (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal (CID 11312837) is (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal.
What is the SMILES notation for (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal?
The canonical SMILES for (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal is Cc1ccc(S(=O)(=O)N2C(=O)CC/C2=C\CCC=O)cc1.
What is the InChIKey of (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal?
The InChIKey is RBLKFOYKBUUHMJ-YIXHJXPBSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-12-5-8-14(9-6-12)21(19,20)16-13(4-2-3-11-17)7-10-15(16)18/h4-6,8-9,11H,2-3,7,10H2,1H3/b13-4+.
What are the key properties of (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal?
(4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal has a molecular weight of 307.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal is sourced from PubChem (CID 11312837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).