[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C21H26N2O5S — CID 2557613

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-16-20(24)22(3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyPCEAQHDHOPGHNY-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.53
Rot. Bonds9

About [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557613) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557613
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-16-20(24)22(3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyPCEAQHDHOPGHNY-UHFFFAOYSA-N
XLogP2.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2431081
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511993
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678279
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 55403662
[2-(2-fluorophenyl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705370
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568
[2-(ethylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2364687
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557690
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371
[2-oxo-2-(4-propylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 55314582

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 2557613) is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is PCEAQHDHOPGHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-16-20(24)22(3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).