[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

C25H34N2O5S — CID 2689622

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C25H34N2O5S/c1-7-27(8-2)33(30,31)20-12-9-11-19(15-20)25(29)32-16-23(28)26-24-21(17(3)4)13-10-14-22(24)18(5)6/h9-15,17-18H,7-8,16H2,1-6H3,(H,26,28)
InChIKeyRFFSUYPUJOUPIW-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.76
Rot. Bonds10

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2689622) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2689622
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C25H34N2O5S/c1-7-27(8-2)33(30,31)20-12-9-11-19(15-20)25(29)32-16-23(28)26-24-21(17(3)4)13-10-14-22(24)18(5)6/h9-15,17-18H,7-8,16H2,1-6H3,(H,26,28)
InChIKeyRFFSUYPUJOUPIW-UHFFFAOYSA-N
XLogP4.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505781
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7483419
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55377310
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505971
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 40823928
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557746
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536329

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 2689622) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is RFFSUYPUJOUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-7-27(8-2)33(30,31)20-12-9-11-19(15-20)25(29)32-16-23(28)26-24-21(17(3)4)13-10-14-22(24)18(5)6/h9-15,17-18H,7-8,16H2,1-6H3,(H,26,28).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 474.62 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2689622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).