N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide

C15H21NO4S — CID 110418906

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c17-15(11-20-14-6-2-1-3-7-14)16-9-4-5-13-8-10-21(18,19)12-13/h1-3,6-7,13H,4-5,8-12H2,(H,16,17)
InChIKeyKGYFNYSDSVFQBZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.40
Rot. Bonds7

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide (PubChem CID 110418906) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
PubChem CID110418906
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c17-15(11-20-14-6-2-1-3-7-14)16-9-4-5-13-8-10-21(18,19)12-13/h1-3,6-7,13H,4-5,8-12H2,(H,16,17)
InChIKeyKGYFNYSDSVFQBZ-UHFFFAOYSA-N
XLogP1.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
4-(4-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]butanamide
CID 110417130
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(3-fluorophenyl)acetamide
CID 110664939
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
CID 110417118
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide
CID 110417133
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenoxyacetamide
CID 50875305
3-(3,4-dichlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110617365
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
N-(4-acetamidobutyl)-2-phenoxyacetamide
CID 110358551

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide (CID 110418906) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCCCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide?
The InChIKey is KGYFNYSDSVFQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-15(11-20-14-6-2-1-3-7-14)16-9-4-5-13-8-10-21(18,19)12-13/h1-3,6-7,13H,4-5,8-12H2,(H,16,17).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide has a molecular weight of 311.40 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide is sourced from PubChem (CID 110418906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).