[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate

C19H20ClNO5S — CID 27011600

IUPAC[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c(C)c1C
InChIInChI=1S/C19H20ClNO5S/c1-10-7-15(13(4)12(3)11(10)2)17(22)9-26-19(23)14-5-6-16(20)18(8-14)27(21,24)25/h5-8H,9H2,1-4H3,(H2,21,24,25)
InChIKeyGOURYENOSJQERA-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.26
Rot. Bonds5

About [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 27011600) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID27011600
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c(C)c1C
InChIInChI=1S/C19H20ClNO5S/c1-10-7-15(13(4)12(3)11(10)2)17(22)9-26-19(23)14-5-6-16(20)18(8-14)27(21,24)25/h5-8H,9H2,1-4H3,(H2,21,24,25)
InChIKeyGOURYENOSJQERA-UHFFFAOYSA-N
XLogP3.26
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-hydroxybenzoate
CID 7776976
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2,6-dichlorobenzoate
CID 18268152
[2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 31804832
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] pyridine-4-carboxylate
CID 7783733
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
[2-(2-methoxyphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 31689453
[2-(4-benzamidophenyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16569415

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate (CID 27011600) is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is GOURYENOSJQERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-10-7-15(13(4)12(3)11(10)2)17(22)9-26-19(23)14-5-6-16(20)18(8-14)27(21,24)25/h5-8H,9H2,1-4H3,(H2,21,24,25).
What are the key properties of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate?
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 27011600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).