[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C22H27NO5S — CID 7753604

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1C
InChIInChI=1S/C22H27NO5S/c1-14(2)23(6)29(26,27)19-9-7-8-18(12-19)22(25)28-13-21(24)20-11-16(4)15(3)10-17(20)5/h7-12,14H,13H2,1-6H3
InChIKeyYBJZZHXEJFVFHN-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.68
Rot. Bonds7

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 7753604) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID7753604
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1C
InChIInChI=1S/C22H27NO5S/c1-14(2)23(6)29(26,27)19-9-7-8-18(12-19)22(25)28-13-21(24)20-11-16(4)15(3)10-17(20)5/h7-12,14H,13H2,1-6H3
InChIKeyYBJZZHXEJFVFHN-UHFFFAOYSA-N
XLogP3.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753639
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586329
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768017
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978536
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
(4,5-dimethoxy-2-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753719
(4-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753628
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753772

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 7753604) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is YBJZZHXEJFVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-14(2)23(6)29(26,27)19-9-7-8-18(12-19)22(25)28-13-21(24)20-11-16(4)15(3)10-17(20)5/h7-12,14H,13H2,1-6H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 417.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 7753604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).