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

C12H15NO5S — CID 2766244

IUPAC6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)NC(=O)C(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)
InChIKeyNEFOQLNXMTWVSO-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.56
Rot. Bonds4

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

6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 2766244) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
PubChem CID2766244
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)NC(=O)C(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)
InChIKeyNEFOQLNXMTWVSO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one (CID 2766244) is 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(CCO)O2.
What is the InChIKey of 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is NEFOQLNXMTWVSO-UHFFFAOYSA-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).
What are the key properties of 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
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 6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2766244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).