4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one

C17H17NO4S — CID 95917189

IUPAC4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C17H17NO4S/c1-2-23(20,21)14-8-9-16-15(10-14)18(17(19)12-22-16)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyATFIBFMOHKXFMO-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.41
Rot. Bonds4

About 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one

4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one (PubChem CID 95917189) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
PubChem CID95917189
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C17H17NO4S/c1-2-23(20,21)14-8-9-16-15(10-14)18(17(19)12-22-16)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyATFIBFMOHKXFMO-UHFFFAOYSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
CID 82025528
N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50825213
6-ethylsulfonyl-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101113
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
N-cyclohexyl-2-(6-ethylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 95917193
6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101115
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
CID 50824736
4-ethyl-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 100830352

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one (CID 95917189) is 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2.
What is the InChIKey of 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one?
The InChIKey is ATFIBFMOHKXFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-2-23(20,21)14-8-9-16-15(10-14)18(17(19)12-22-16)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3.
What are the key properties of 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one?
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one has a molecular weight of 331.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 95917189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).