4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal

C21H21NO5S — CID 101163622

IUPAC4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal
SMILESC=C(CCC=O)C1C(c2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO5S/c1-15-10-12-18(13-11-15)28(25,26)22-19(16(2)7-6-14-23)20(27-21(22)24)17-8-4-3-5-9-17/h3-5,8-14,19-20H,2,6-7H2,1H3
InChIKeyIQYWTJAIMDRIFJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.78
Rot. Bonds7

About 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal

4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal (PubChem CID 101163622) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal
PubChem CID101163622
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal
SMILESC=C(CCC=O)C1C(c2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO5S/c1-15-10-12-18(13-11-15)28(25,26)22-19(16(2)7-6-14-23)20(27-21(22)24)17-8-4-3-5-9-17/h3-5,8-14,19-20H,2,6-7H2,1H3
InChIKeyIQYWTJAIMDRIFJ-UHFFFAOYSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal
CID 11336214
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
4-ethenylidene-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 15314637
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal
CID 101118694
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine
CID 134906244
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal?
The IUPAC name of 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal (CID 101163622) is 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal.
What is the SMILES notation for 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal?
The canonical SMILES for 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal is C=C(CCC=O)C1C(c2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal?
The InChIKey is IQYWTJAIMDRIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-15-10-12-18(13-11-15)28(25,26)22-19(16(2)7-6-14-23)20(27-21(22)24)17-8-4-3-5-9-17/h3-5,8-14,19-20H,2,6-7H2,1H3.
What are the key properties of 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal?
4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal has a molecular weight of 399.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)sulfonyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]pent-4-enal is sourced from PubChem (CID 101163622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).