(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one

C12H15NO5S — CID 7062055

IUPAC(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CCO)O2
InChIInChI=1S/C12H15NO5S/c1-2-19(16,17)8-3-4-10-9(7-8)13-12(15)11(18-10)5-6-14/h3-4,7,11,14H,2,5-6H2,1H3,(H,13,15)/t11-/m1/s1
InChIKeyNEFOQLNXMTWVSO-LLVKDONJSA-N
MW285.32 g/mol
LogP0.56
Rot. Bonds4

About (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one

(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 7062055) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
PubChem CID7062055
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CCO)O2
InChIInChI=1S/C12H15NO5S/c1-2-19(16,17)8-3-4-10-9(7-8)13-12(15)11(18-10)5-6-14/h3-4,7,11,14H,2,5-6H2,1H3,(H,13,15)/t11-/m1/s1
InChIKeyNEFOQLNXMTWVSO-LLVKDONJSA-N
XLogP0.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-butyl-3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride
CID 129418539
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
CID 82233482
2-butyl-N-(furan-2-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 119055591
2-(2-aminoethyl)-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82231668
2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 119055589
(2S)-2-butyl-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 124846419
3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355032
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyridazine-4-carboxamide
CID 132765285

Frequently Asked Questions

What is the IUPAC name of (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one (CID 7062055) is (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CCO)O2.
What is the InChIKey of (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is NEFOQLNXMTWVSO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-19(16,17)8-3-4-10-9(7-8)13-12(15)11(18-10)5-6-14/h3-4,7,11,14H,2,5-6H2,1H3,(H,13,15)/t11-/m1/s1.
What are the key properties of (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 285.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7062055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).