N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide

C17H25NO4S — CID 78789041

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
SMILESCCCN(C(=O)Cc1ccc(OCC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S/c1-3-10-18(15-9-11-23(20,21)13-15)17(19)12-14-5-7-16(8-6-14)22-4-2/h5-8,15H,3-4,9-13H2,1-2H3
InChIKeyGRTOFXQOXUWTQS-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.05
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide (PubChem CID 78789041) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
PubChem CID78789041
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
SMILESCCCN(C(=O)Cc1ccc(OCC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S/c1-3-10-18(15-9-11-23(20,21)13-15)17(19)12-14-5-7-16(8-6-14)22-4-2/h5-8,15H,3-4,9-13H2,1-2H3
InChIKeyGRTOFXQOXUWTQS-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 55395330
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
CID 97098685
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 112792192
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide (CID 78789041) is N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide is CCCN(C(=O)Cc1ccc(OCC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide?
The InChIKey is GRTOFXQOXUWTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-10-18(15-9-11-23(20,21)13-15)17(19)12-14-5-7-16(8-6-14)22-4-2/h5-8,15H,3-4,9-13H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide has a molecular weight of 339.46 g/mol, XLogP of 2.05, 7 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-ethoxyphenyl)-N-propylacetamide is sourced from PubChem (CID 78789041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).