1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one

C13H17NO4S — CID 106736134

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
SMILESCCS(=O)(=O)CCC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C13H17NO4S/c1-2-19(16,17)8-7-11(15)13-9-14-10-5-3-4-6-12(10)18-13/h3-6,13-14H,2,7-9H2,1H3
InChIKeyARYZDFQPFJFXQT-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.25
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one

1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one (PubChem CID 106736134) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
PubChem CID106736134
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
SMILESCCS(=O)(=O)CCC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C13H17NO4S/c1-2-19(16,17)8-7-11(15)13-9-14-10-5-3-4-6-12(10)18-13/h3-6,13-14H,2,7-9H2,1H3
InChIKeyARYZDFQPFJFXQT-UHFFFAOYSA-N
XLogP1.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
CID 116550220
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-methylidenepentan-1-one
CID 116550383
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550284
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550378
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone
CID 116550173
N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 64643578
N-benzyl-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24690489
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one (CID 106736134) is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one is CCS(=O)(=O)CCC(=O)C1CNc2ccccc2O1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one?
The InChIKey is ARYZDFQPFJFXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-19(16,17)8-7-11(15)13-9-14-10-5-3-4-6-12(10)18-13/h3-6,13-14H,2,7-9H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one?
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one has a molecular weight of 283.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one is sourced from PubChem (CID 106736134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).