4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide

C15H18INO4S — CID 42905537

IUPAC4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide
SMILESCC1(NC(=O)CCC(=O)c2ccc(I)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H18INO4S/c1-15(8-9-22(20,21)10-15)17-14(19)7-6-13(18)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyWFKQFOQVXCZUAL-UHFFFAOYSA-N
MW435.28 g/mol
LogP1.95
Rot. Bonds5

About 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide

4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide (PubChem CID 42905537) has the molecular formula C15H18INO4S and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide
PubChem CID42905537
Molecular FormulaC15H18INO4S
Molecular Weight435.28 g/mol
Exact Mass435.00
IUPAC Name4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide
SMILESCC1(NC(=O)CCC(=O)c2ccc(I)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C15H18INO4S/c1-15(8-9-22(20,21)10-15)17-14(19)7-6-13(18)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyWFKQFOQVXCZUAL-UHFFFAOYSA-N
XLogP1.95
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide
CID 38170568
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951647
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 43020376
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
CID 125153020
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
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
4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8849501
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077
4-(methoxymethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 43020389

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide?
The IUPAC name of 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide (CID 42905537) is 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide?
The canonical SMILES for 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide is CC1(NC(=O)CCC(=O)c2ccc(I)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide?
The InChIKey is WFKQFOQVXCZUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO4S/c1-15(8-9-22(20,21)10-15)17-14(19)7-6-13(18)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H,17,19).
What are the key properties of 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide?
4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide has a molecular weight of 435.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide is sourced from PubChem (CID 42905537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).