N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide

C15H21NO4S — CID 2729771

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide
SMILESCCc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-3-12-4-6-14(7-5-12)20-10-15(17)16(2)13-8-9-21(18,19)11-13/h4-7,13H,3,8-11H2,1-2H3
InChIKeyLKPOBHQMUOURDX-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.27
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide (PubChem CID 2729771) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide
PubChem CID2729771
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide
SMILESCCc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-3-12-4-6-14(7-5-12)20-10-15(17)16(2)13-8-9-21(18,19)11-13/h4-7,13H,3,8-11H2,1-2H3
InChIKeyLKPOBHQMUOURDX-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)propanamide
CID 2938849
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 3129057
(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methoxyphenyl)acrylamide
CID 6147159
2-(3-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 25163860
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N-methyl-2-[3-(3-methyl-butoxy)-phenoxy]-acetamide
CID 649793
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylacetamide
CID 2941615
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
3-[2-(4-Methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3240837
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide (CID 2729771) is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide is CCc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide?
The InChIKey is LKPOBHQMUOURDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-12-4-6-14(7-5-12)20-10-15(17)16(2)13-8-9-21(18,19)11-13/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide has a molecular weight of 311.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide is sourced from PubChem (CID 2729771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).