[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C20H24N2O5S — CID 2346832

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O5S/c1-3-22(14-17-7-5-4-6-8-17)19(23)15-27-20(24)13-21-28(25,26)18-11-9-16(2)10-12-18/h4-12,21H,3,13-15H2,1-2H3
InChIKeyAMSVWTWMQABBHC-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.87
Rot. Bonds9

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2346832) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID2346832
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O5S/c1-3-22(14-17-7-5-4-6-8-17)19(23)15-27-20(24)13-21-28(25,26)18-11-9-16(2)10-12-18/h4-12,21H,3,13-15H2,1-2H3
InChIKeyAMSVWTWMQABBHC-UHFFFAOYSA-N
XLogP1.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3882778
16-(Toluene-4-sulfonyl)-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane-3,11-dione
CID 654766
2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 798105
Methyl 4-(4-morpholinylsulfonyl)benzylcarbamate
CID 847855
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2387529
[2-(Benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2419462
(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2671758
[2-(Benzylamino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]acetate
CID 2999757
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
(Carboxymethyl-{2-[2-(2-{carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethoxy)-ethoxy]-ethyl}-amino)-acetic acid
CID 11017073
{{2-[2-(2-{Carboxymethyl-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethoxy)-ethoxy]-ethyl}-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-acetic acid
CID 11018004

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 2346832) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is CCN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is AMSVWTWMQABBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-22(14-17-7-5-4-6-8-17)19(23)15-27-20(24)13-21-28(25,26)18-11-9-16(2)10-12-18/h4-12,21H,3,13-15H2,1-2H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 404.49 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2346832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).