2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide

C14H20N2O4S — CID 63911838

IUPAC2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-15-14(17)9-20-13-6-2-4-11(8-13)16-12-5-3-7-21(18,19)10-12/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3,(H,15,17)
InChIKeyDZICBUOISXJWLX-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.80
Rot. Bonds5

About 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide

2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide (PubChem CID 63911838) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide
PubChem CID63911838
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-15-14(17)9-20-13-6-2-4-11(8-13)16-12-5-3-7-21(18,19)10-12/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3,(H,15,17)
InChIKeyDZICBUOISXJWLX-UHFFFAOYSA-N
XLogP0.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine
CID 63909303
N-methyl-2-[3-[(1-methylazepan-4-yl)amino]phenoxy]acetamide
CID 65070020
2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054
methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate
CID 63911633
N-methyl-2-[3-[(2-methyloxolan-3-yl)amino]phenoxy]acetamide
CID 82727757
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
1-N-(1,1-dioxothian-3-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376309
2-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)phenoxy]-N-methylacetamide
CID 105364030
2-[3-(1-cyclobutylpropan-2-ylamino)phenoxy]-N-methylacetamide
CID 115918854
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-2-phenoxyacetamide
CID 113028633
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide (CID 63911838) is 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide?
The InChIKey is DZICBUOISXJWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-15-14(17)9-20-13-6-2-4-11(8-13)16-12-5-3-7-21(18,19)10-12/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3,(H,15,17).
What are the key properties of 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide?
2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide has a molecular weight of 312.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 63911838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).