[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C22H27N3O6S — CID 2557277

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C22H27N3O6S/c1-5-25(6-2)32(29,30)18-10-8-17(9-11-18)21(27)31-14-20(26)24-22(28)23-19-12-7-15(3)13-16(19)4/h7-13H,5-6,14H2,1-4H3,(H2,23,24,26,28)
InChIKeyCMGVIKHGOFBPLT-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.84
Rot. Bonds8

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557277) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557277
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C22H27N3O6S/c1-5-25(6-2)32(29,30)18-10-8-17(9-11-18)21(27)31-14-20(26)24-22(28)23-19-12-7-15(3)13-16(19)4/h7-13H,5-6,14H2,1-4H3,(H2,23,24,26,28)
InChIKeyCMGVIKHGOFBPLT-UHFFFAOYSA-N
XLogP2.84
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
CID 2625552
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7747785
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 16527713
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 8000290
N-(2,4-dimethylphenyl)-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3955899
[2-(ethylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2364687
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 23905623
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 2557277) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is CMGVIKHGOFBPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-5-25(6-2)32(29,30)18-10-8-17(9-11-18)21(27)31-14-20(26)24-22(28)23-19-12-7-15(3)13-16(19)4/h7-13H,5-6,14H2,1-4H3,(H2,23,24,26,28).
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 461.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).