[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

C21H26N2O5S — CID 40571060

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-22-29(26,27)17-11-9-16(10-12-17)21(25)28-13-19(24)23-20-15(4)7-6-8-18(20)14(2)3/h6-12,14,22H,5,13H2,1-4H3,(H,23,24)
InChIKeyDIABCDVOKHGKGU-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.21
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (PubChem CID 40571060) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
PubChem CID40571060
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-22-29(26,27)17-11-9-16(10-12-17)21(25)28-13-19(24)23-20-15(4)7-6-8-18(20)14(2)3/h6-12,14,22H,5,13H2,1-4H3,(H,23,24)
InChIKeyDIABCDVOKHGKGU-UHFFFAOYSA-N
XLogP3.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505181
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 16601355
3-[(4-acetylphenyl)sulfonylamino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112789074
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112789058
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (CID 40571060) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The InChIKey is DIABCDVOKHGKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-22-29(26,27)17-11-9-16(10-12-17)21(25)28-13-19(24)23-20-15(4)7-6-8-18(20)14(2)3/h6-12,14,22H,5,13H2,1-4H3,(H,23,24).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 40571060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).