[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C26H27NO6S — CID 2586329

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(C)c(C)cc3C)c2)cc1
InChIInChI=1S/C26H27NO6S/c1-17-13-19(3)24(14-18(17)2)25(28)16-33-26(29)20-7-6-8-23(15-20)34(30,31)27(4)21-9-11-22(32-5)12-10-21/h6-15H,16H2,1-5H3
InChIKeyJYNWZMMRKIMLCW-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.49
Rot. Bonds8

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2586329) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2586329
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(C)c(C)cc3C)c2)cc1
InChIInChI=1S/C26H27NO6S/c1-17-13-19(3)24(14-18(17)2)25(28)16-33-26(29)20-7-6-8-23(15-20)34(30,31)27(4)21-9-11-22(32-5)12-10-21/h6-15H,16H2,1-5H3
InChIKeyJYNWZMMRKIMLCW-UHFFFAOYSA-N
XLogP4.49
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586374
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 31048298
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2574935
furan-2-ylmethyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2683151
(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 7901124
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535037

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2586329) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(C)c(C)cc3C)c2)cc1.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is JYNWZMMRKIMLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-17-13-19(3)24(14-18(17)2)25(28)16-33-26(29)20-7-6-8-23(15-20)34(30,31)27(4)21-9-11-22(32-5)12-10-21/h6-15H,16H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 481.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2586329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).