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

C23H26N2O7S — CID 23408380

IUPACN-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide
SMILESCCOc1ccc(NC(=O)CS(=O)(=O)C(C)C(=O)c2ccc3c(c2)N(CC)C(=O)CO3)cc1
InChIInChI=1S/C23H26N2O7S/c1-4-25-19-12-16(6-11-20(19)32-13-22(25)27)23(28)15(3)33(29,30)14-21(26)24-17-7-9-18(10-8-17)31-5-2/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,26)
InChIKeyDJNAVYCALMERIU-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.46
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide (PubChem CID 23408380) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide
PubChem CID23408380
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC NameN-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide
SMILESCCOc1ccc(NC(=O)CS(=O)(=O)C(C)C(=O)c2ccc3c(c2)N(CC)C(=O)CO3)cc1
InChIInChI=1S/C23H26N2O7S/c1-4-25-19-12-16(6-11-20(19)32-13-22(25)27)23(28)15(3)33(29,30)14-21(26)24-17-7-9-18(10-8-17)31-5-2/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,26)
InChIKeyDJNAVYCALMERIU-UHFFFAOYSA-N
XLogP2.46
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
CID 23408383
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-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695772
2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 23408856
N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46344147
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
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-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 42847057
N-butan-2-yl-2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetamide
CID 42846750
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide (CID 23408380) is N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide is CCOc1ccc(NC(=O)CS(=O)(=O)C(C)C(=O)c2ccc3c(c2)N(CC)C(=O)CO3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide?
The InChIKey is DJNAVYCALMERIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-4-25-19-12-16(6-11-20(19)32-13-22(25)27)23(28)15(3)33(29,30)14-21(26)24-17-7-9-18(10-8-17)31-5-2/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide?
N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide has a molecular weight of 474.54 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide is sourced from PubChem (CID 23408380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).