[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C21H19ClN2O8S — CID 4244354

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)C3CC(O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C21H19ClN2O8S/c22-13-2-4-15(5-3-13)33(29,30)24-9-14(25)8-17(24)21(28)32-10-18(26)12-1-6-19-16(7-12)23-20(27)11-31-19/h1-7,14,17,25H,8-11H2,(H,23,27)
InChIKeyIPOFGFMVZUDILC-UHFFFAOYSA-N
MW494.91 g/mol
LogP1.22
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 4244354) has the molecular formula C21H19ClN2O8S and a molecular weight of 494.91 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID4244354
Molecular FormulaC21H19ClN2O8S
Molecular Weight494.91 g/mol
Exact Mass494.06
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)C3CC(O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C21H19ClN2O8S/c22-13-2-4-15(5-3-13)33(29,30)24-9-14(25)8-17(24)21(28)32-10-18(26)12-1-6-19-16(7-12)23-20(27)11-31-19/h1-7,14,17,25H,8-11H2,(H,23,27)
InChIKeyIPOFGFMVZUDILC-UHFFFAOYSA-N
XLogP1.22
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[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] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2373691
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2531748
4-(dimethylsulfamoyl)benzoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester
CID 3430334
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2119549
3-[4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid
CID 24762396
4-{[4-(3-Chloro-benzenesulfonyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl]-amino}-benzoic acid
CID 24762631
4-{[4-(3-Chloro-benzenesulfonyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl]-amino}-2-fluoro-benzoic acid
CID 24762801
2-[4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]acetic acid
CID 24763381
4-{[4-(5-Chloro-2-methoxy-benzenesulfonyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl]-amino}-benzoic acid
CID 25093774
4-(5-Chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 46213898

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 4244354) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C1COc2ccc(C(=O)COC(=O)C3CC(O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is IPOFGFMVZUDILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O8S/c22-13-2-4-15(5-3-13)33(29,30)24-9-14(25)8-17(24)21(28)32-10-18(26)12-1-6-19-16(7-12)23-20(27)11-31-19/h1-7,14,17,25H,8-11H2,(H,23,27).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 494.91 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 4244354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).