1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one

C11H15NO4S — CID 82182930

IUPAC1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
SMILESCC(=O)CS(=O)(=O)CCOc1cccc(N)c1
InChIInChI=1S/C11H15NO4S/c1-9(13)8-17(14,15)6-5-16-11-4-2-3-10(12)7-11/h2-4,7H,5-6,8,12H2,1H3
InChIKeyKBPCNQNQGSARDI-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.65
Rot. Bonds6

About 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one

1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one (PubChem CID 82182930) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
PubChem CID82182930
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
SMILESCC(=O)CS(=O)(=O)CCOc1cccc(N)c1
InChIInChI=1S/C11H15NO4S/c1-9(13)8-17(14,15)6-5-16-11-4-2-3-10(12)7-11/h2-4,7H,5-6,8,12H2,1H3
InChIKeyKBPCNQNQGSARDI-UHFFFAOYSA-N
XLogP0.65
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminophenoxy)ethylsulfonyl]acetamide
CID 82182921
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
2-(3-aminophenoxy)-N-(1,3-dihydroxypropan-2-yl)ethanesulfonamide
CID 65310670
3-(2-ethylsulfonylethoxy)phenol
CID 43808006
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
CID 43617875
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
CID 172622042
2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide
CID 107478035
2-hydroxyethyl 2-(3-aminophenoxy)acetate
CID 61320594
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
2-[2-(3-aminophenoxy)ethylsulfamoyl]propanoic acid
CID 55173468
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one?
The IUPAC name of 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one (CID 82182930) is 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one.
What is the SMILES notation for 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one?
The canonical SMILES for 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one is CC(=O)CS(=O)(=O)CCOc1cccc(N)c1.
What is the InChIKey of 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one?
The InChIKey is KBPCNQNQGSARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-9(13)8-17(14,15)6-5-16-11-4-2-3-10(12)7-11/h2-4,7H,5-6,8,12H2,1H3.
What are the key properties of 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one?
1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one has a molecular weight of 257.31 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one is sourced from PubChem (CID 82182930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).