2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide

C13H18N2O4S — CID 61102889

IUPAC2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide
SMILESNc1ccc(OCC(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H18N2O4S/c14-10-1-3-12(4-2-10)19-9-13(16)15-11-5-7-20(17,18)8-6-11/h1-4,11H,5-9,14H2,(H,15,16)
InChIKeyUONXXWBJJFLNBD-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.34
Rot. Bonds4

About 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide

2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide (PubChem CID 61102889) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide
PubChem CID61102889
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide
SMILESNc1ccc(OCC(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H18N2O4S/c14-10-1-3-12(4-2-10)19-9-13(16)15-11-5-7-20(17,18)8-6-11/h1-4,11H,5-9,14H2,(H,15,16)
InChIKeyUONXXWBJJFLNBD-UHFFFAOYSA-N
XLogP0.34
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenoxy)-N-(4-ethylcyclohexyl)acetamide
CID 61466103
2-(4-aminophenoxy)-N-(cyclopropylcarbamoyl)acetamide
CID 54908932
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
3-[[2-(4-aminophenoxy)acetyl]amino]-N-cyclopropylpropanamide
CID 79385591
2-(4-aminophenoxy)-N-(cyclohexylcarbamoyl)acetamide
CID 61026518
2-(4-aminophenoxy)-N-[(1R,3R)-3-methylcyclohexyl]acetamide
CID 28689734
2-(4-aminophenoxy)-N-(oxan-3-yl)acetamide
CID 55190193
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide?
The IUPAC name of 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide (CID 61102889) is 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide is Nc1ccc(OCC(=O)NC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide?
The InChIKey is UONXXWBJJFLNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-10-1-3-12(4-2-10)19-9-13(16)15-11-5-7-20(17,18)8-6-11/h1-4,11H,5-9,14H2,(H,15,16).
What are the key properties of 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide?
2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 298.36 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 61102889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).