[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate

C20H20BrClN2O6S — CID 25040907

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)NCC1CCCO1
InChIInChI=1S/C20H20BrClN2O6S/c21-14-4-6-15(7-5-14)24-31(27,28)18-10-13(3-8-17(18)22)20(26)30-12-19(25)23-11-16-2-1-9-29-16/h3-8,10,16,24H,1-2,9,11-12H2,(H,23,25)
InChIKeyUQTZCKSWKPMDCX-UHFFFAOYSA-N
MW531.81 g/mol
LogP3.36
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate (PubChem CID 25040907) has the molecular formula C20H20BrClN2O6S and a molecular weight of 531.81 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
PubChem CID25040907
Molecular FormulaC20H20BrClN2O6S
Molecular Weight531.81 g/mol
Exact Mass529.99
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)NCC1CCCO1
InChIInChI=1S/C20H20BrClN2O6S/c21-14-4-6-15(7-5-14)24-31(27,28)18-10-13(3-8-17(18)22)20(26)30-12-19(25)23-11-16-2-1-9-29-16/h3-8,10,16,24H,1-2,9,11-12H2,(H,23,25)
InChIKeyUQTZCKSWKPMDCX-UHFFFAOYSA-N
XLogP3.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.81
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25042472
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 25045002
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975530
[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 41022265
5-[(4-bromophenyl)sulfamoyl]-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2083754
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 25037483
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
CID 2362130

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate (CID 25040907) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate?
The InChIKey is UQTZCKSWKPMDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O6S/c21-14-4-6-15(7-5-14)24-31(27,28)18-10-13(3-8-17(18)22)20(26)30-12-19(25)23-11-16-2-1-9-29-16/h3-8,10,16,24H,1-2,9,11-12H2,(H,23,25).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate has a molecular weight of 531.81 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate is sourced from PubChem (CID 25040907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).