[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate

C19H18N2O7S — CID 2367143

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C19H18N2O7S/c1-21(2)29(25,26)14-5-3-4-13(8-14)19(24)28-10-16(22)12-6-7-17-15(9-12)20-18(23)11-27-17/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeySTJGARBPQYFNNQ-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.31
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2367143) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2367143
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C19H18N2O7S/c1-21(2)29(25,26)14-5-3-4-13(8-14)19(24)28-10-16(22)12-6-7-17-15(9-12)20-18(23)11-27-17/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeySTJGARBPQYFNNQ-UHFFFAOYSA-N
XLogP1.31
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 135567451
[(3R)-7-fluoro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 155529443
6-[(3R)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155564467
N-(2-ethoxyphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 2463208
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
CID 4081703
6-(3-phenylprop-2-enoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6262674
4-[2-(Methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11227280
N-(3-acetylphenyl)-6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22548380
4-[2-(Benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 23124664
N-(2-methoxyphenyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 1124158
4-Methoxy-N-[4-(5-methyl-furan-2-yl)-phenyl]-3-(morpholine-4-sulfonyl)-benzamide
CID 646426

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate (CID 2367143) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is STJGARBPQYFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-21(2)29(25,26)14-5-3-4-13(8-14)19(24)28-10-16(22)12-6-7-17-15(9-12)20-18(23)11-27-17/h3-9H,10-11H2,1-2H3,(H,20,23).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 418.43 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2367143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).