N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide

C15H19NO4S — CID 78789298

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
SMILESCC1(NC(=O)CCC(=O)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO4S/c1-15(9-10-21(19,20)11-15)16-14(18)8-7-13(17)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)
InChIKeyHLZIHMHZUUPYEX-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.34
Rot. Bonds5

About N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide (PubChem CID 78789298) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
PubChem CID78789298
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
SMILESCC1(NC(=O)CCC(=O)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO4S/c1-15(9-10-21(19,20)11-15)16-14(18)8-7-13(17)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)
InChIKeyHLZIHMHZUUPYEX-UHFFFAOYSA-N
XLogP1.34
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 42905537
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 43020376
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide
CID 38170568
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
CID 125153020
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951647
N-[3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55583174
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
2-(dibenzylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78761765
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide
CID 95280249

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide (CID 78789298) is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide is CC1(NC(=O)CCC(=O)c2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide?
The InChIKey is HLZIHMHZUUPYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-15(9-10-21(19,20)11-15)16-14(18)8-7-13(17)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide has a molecular weight of 309.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 78789298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).