[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

C22H27N3O6S — CID 29459101

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-4-23-32(29,30)19-13-9-17(10-14-19)22(28)31-15-20(26)24-18-11-7-16(8-12-18)21(27)25(5-2)6-3/h7-14,23H,4-6,15H2,1-3H3,(H,24,26)
InChIKeyPJQPKUKHFCVBPQ-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.26
Rot. Bonds10

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (PubChem CID 29459101) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
PubChem CID29459101
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-4-23-32(29,30)19-13-9-17(10-14-19)22(28)31-15-20(26)24-18-11-7-16(8-12-18)21(27)25(5-2)6-3/h7-14,23H,4-6,15H2,1-3H3,(H,24,26)
InChIKeyPJQPKUKHFCVBPQ-UHFFFAOYSA-N
XLogP2.26
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7957923
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777347
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 7797485
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429496
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-propoxybenzoate
CID 7211957
[2-oxo-2-(phenylcarbamoylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 8954643
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752504
(2-amino-2-oxoethyl) 4-(ethylsulfamoyl)benzoate
CID 7828149
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-(cyclopropylamino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571054

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (CID 29459101) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The InChIKey is PJQPKUKHFCVBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-23-32(29,30)19-13-9-17(10-14-19)22(28)31-15-20(26)24-18-11-7-16(8-12-18)21(27)25(5-2)6-3/h7-14,23H,4-6,15H2,1-3H3,(H,24,26).
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate has a molecular weight of 461.54 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 29459101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).