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

C21H21ClN2O7S — CID 2373691

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl
InChIInChI=1S/C21H21ClN2O7S/c1-3-24(4-2)32(28,29)19-10-14(5-7-15(19)22)21(27)31-11-17(25)13-6-8-18-16(9-13)23-20(26)12-30-18/h5-10H,3-4,11-12H2,1-2H3,(H,23,26)
InChIKeyKDTFQJQAMYQKRK-UHFFFAOYSA-N
MW480.93 g/mol
LogP2.74
Rot. Bonds8

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 2373691) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID2373691
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl
InChIInChI=1S/C21H21ClN2O7S/c1-3-24(4-2)32(28,29)19-10-14(5-7-15(19)22)21(27)31-11-17(25)13-6-8-18-16(9-13)23-20(26)12-30-18/h5-10H,3-4,11-12H2,1-2H3,(H,23,26)
InChIKeyKDTFQJQAMYQKRK-UHFFFAOYSA-N
XLogP2.74
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(5-Chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16718554
2-(4-(2-(2,4-Dichlorophenylsulfonamido)-4-(ethylcarbamoyl)phenoxy)phenyl)acetic acid
CID 45486026
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2347240
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 2367143
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2531748
4-chloro-N-(2-methoxyphenyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 2704849
4-(dimethylsulfamoyl)benzoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester
CID 3430334
[2-(2-Methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 4002206
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 4244354
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 23767148
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2119549
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 2373691) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is KDTFQJQAMYQKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-3-24(4-2)32(28,29)19-10-14(5-7-15(19)22)21(27)31-11-17(25)13-6-8-18-16(9-13)23-20(26)12-30-18/h5-10H,3-4,11-12H2,1-2H3,(H,23,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 480.93 g/mol, XLogP of 2.74, 8 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] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2373691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).