2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide

C21H22N2O6S — CID 23408383

IUPAC2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)S(=O)(=O)CC(=O)Nc3ccccc3)cc21
InChIInChI=1S/C21H22N2O6S/c1-3-23-17-11-15(9-10-18(17)29-12-20(23)25)21(26)14(2)30(27,28)13-19(24)22-16-7-5-4-6-8-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyPKUDQAAYAZIDOP-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.06
Rot. Bonds7

About 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide

2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide (PubChem CID 23408383) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
PubChem CID23408383
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)S(=O)(=O)CC(=O)Nc3ccccc3)cc21
InChIInChI=1S/C21H22N2O6S/c1-3-23-17-11-15(9-10-18(17)29-12-20(23)25)21(26)14(2)30(27,28)13-19(24)22-16-7-5-4-6-8-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyPKUDQAAYAZIDOP-UHFFFAOYSA-N
XLogP2.06
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide
CID 23408380
N-(2-ethoxyphenyl)-2-[1-oxo-1-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)propan-2-yl]sulfonylacetamide
CID 23408625
N-(2-ethoxyphenyl)-2-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfonylacetamide
CID 23408325
N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408497
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 23408856
2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione
CID 84572076
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide
CID 43817257
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide?
The IUPAC name of 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide (CID 23408383) is 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide.
What is the SMILES notation for 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide?
The canonical SMILES for 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide is CCN1C(=O)COc2ccc(C(=O)C(C)S(=O)(=O)CC(=O)Nc3ccccc3)cc21.
What is the InChIKey of 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide?
The InChIKey is PKUDQAAYAZIDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-3-23-17-11-15(9-10-18(17)29-12-20(23)25)21(26)14(2)30(27,28)13-19(24)22-16-7-5-4-6-8-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide?
2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide has a molecular weight of 430.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide is sourced from PubChem (CID 23408383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).