[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C22H24ClNO8S — CID 42990518

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H24ClNO8S/c1-29-15-6-8-20(30-2)17(11-15)19(25)13-32-22(26)14-5-7-18(23)21(10-14)33(27,28)24-12-16-4-3-9-31-16/h5-8,10-11,16,24H,3-4,9,12-13H2,1-2H3
InChIKeyYYGXQYCPJWIRLJ-UHFFFAOYSA-N
MW497.95 g/mol
LogP2.85
Rot. Bonds10

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42990518) has the molecular formula C22H24ClNO8S and a molecular weight of 497.95 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42990518
Molecular FormulaC22H24ClNO8S
Molecular Weight497.95 g/mol
Exact Mass497.09
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H24ClNO8S/c1-29-15-6-8-20(30-2)17(11-15)19(25)13-32-22(26)14-5-7-18(23)21(10-14)33(27,28)24-12-16-4-3-9-31-16/h5-8,10-11,16,24H,3-4,9,12-13H2,1-2H3
InChIKeyYYGXQYCPJWIRLJ-UHFFFAOYSA-N
XLogP2.85
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514436
[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
4-chloro-N-(5-chloro-2-methoxyphenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 4780486
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738707
2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682484
4-chloro-N-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46799138
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42990518) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is COc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is YYGXQYCPJWIRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO8S/c1-29-15-6-8-20(30-2)17(11-15)19(25)13-32-22(26)14-5-7-18(23)21(10-14)33(27,28)24-12-16-4-3-9-31-16/h5-8,10-11,16,24H,3-4,9,12-13H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 497.95 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42990518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).