[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate

C22H24Cl2N2O7S — CID 25045002

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate
SMILESCCOc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2O7S/c1-2-31-15-7-5-14(6-8-15)26-34(29,30)20-10-17(18(23)11-19(20)24)22(28)33-13-21(27)25-12-16-4-3-9-32-16/h5-8,10-11,16,26H,2-4,9,12-13H2,1H3,(H,25,27)
InChIKeyHWZUMMGJKXNCMC-UHFFFAOYSA-N
MW531.41 g/mol
LogP3.64
Rot. Bonds10

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate (PubChem CID 25045002) has the molecular formula C22H24Cl2N2O7S and a molecular weight of 531.41 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate
PubChem CID25045002
Molecular FormulaC22H24Cl2N2O7S
Molecular Weight531.41 g/mol
Exact Mass530.07
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate
SMILESCCOc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2O7S/c1-2-31-15-7-5-14(6-8-15)26-34(29,30)20-10-17(18(23)11-19(20)24)22(28)33-13-21(27)25-12-16-4-3-9-32-16/h5-8,10-11,16,26H,2-4,9,12-13H2,1H3,(H,25,27)
InChIKeyHWZUMMGJKXNCMC-UHFFFAOYSA-N
XLogP3.64
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25042472
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 25037483
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
CID 25040907
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-ethoxynaphthalene-2-carboxylate
CID 42920972
4-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26871354
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 42582851
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 41022265
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884918
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate (CID 25045002) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate is CCOc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)c(Cl)cc2Cl)cc1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate?
The InChIKey is HWZUMMGJKXNCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O7S/c1-2-31-15-7-5-14(6-8-15)26-34(29,30)20-10-17(18(23)11-19(20)24)22(28)33-13-21(27)25-12-16-4-3-9-32-16/h5-8,10-11,16,26H,2-4,9,12-13H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate has a molecular weight of 531.41 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25045002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).