[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

C21H15BrN2O7S2 — CID 25046716

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)cc2N1
InChIInChI=1S/C21H15BrN2O7S2/c22-18-7-8-20(32-18)33(28,29)24-14-4-1-12(2-5-14)21(27)31-10-16(25)13-3-6-17-15(9-13)23-19(26)11-30-17/h1-9,24H,10-11H2,(H,23,26)
InChIKeyKOYKJGXNIZMPGD-UHFFFAOYSA-N
MW551.40 g/mol
LogP3.68
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 25046716) has the molecular formula C21H15BrN2O7S2 and a molecular weight of 551.40 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
PubChem CID25046716
Molecular FormulaC21H15BrN2O7S2
Molecular Weight551.40 g/mol
Exact Mass549.95
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)cc2N1
InChIInChI=1S/C21H15BrN2O7S2/c22-18-7-8-20(32-18)33(28,29)24-14-4-1-12(2-5-14)21(27)31-10-16(25)13-3-6-17-15(9-13)23-19(26)11-30-17/h1-9,24H,10-11H2,(H,23,26)
InChIKeyKOYKJGXNIZMPGD-UHFFFAOYSA-N
XLogP3.68
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2642346
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2116327
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978512

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (CID 25046716) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is O=C1COc2ccc(C(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is KOYKJGXNIZMPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O7S2/c22-18-7-8-20(32-18)33(28,29)24-14-4-1-12(2-5-14)21(27)31-10-16(25)13-3-6-17-15(9-13)23-19(26)11-30-17/h1-9,24H,10-11H2,(H,23,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 551.40 g/mol, XLogP of 3.68, 7 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] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 25046716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).