6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one

C12H13NO5S — CID 104518030

IUPAC6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)S(C)(=O)=O
InChIInChI=1S/C12H13NO5S/c1-7(19(2,16)17)12(15)8-3-4-10-9(5-8)13-11(14)6-18-10/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyWXCHZOROQUUVHO-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.63
Rot. Bonds3

About 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one

6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 104518030) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
PubChem CID104518030
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)S(C)(=O)=O
InChIInChI=1S/C12H13NO5S/c1-7(19(2,16)17)12(15)8-3-4-10-9(5-8)13-11(14)6-18-10/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyWXCHZOROQUUVHO-UHFFFAOYSA-N
XLogP0.63
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 2398221
N-(3-amino-2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 119998216

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one (CID 104518030) is 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one is CC(C(=O)c1ccc2c(c1)NC(=O)CO2)S(C)(=O)=O.
What is the InChIKey of 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is WXCHZOROQUUVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-7(19(2,16)17)12(15)8-3-4-10-9(5-8)13-11(14)6-18-10/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one?
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 283.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 104518030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).