[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C21H23ClN2O6S — CID 42980926

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-15(25)19(12-16-6-4-3-5-7-16)23-20(26)14-30-21(27)13-24(2)31(28,29)18-10-8-17(22)9-11-18/h3-11,19H,12-14H2,1-2H3,(H,23,26)
InChIKeyPRBHXOPKTPVXMU-UHFFFAOYSA-N
MW466.94 g/mol
LogP1.82
Rot. Bonds10

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 42980926) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID42980926
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-15(25)19(12-16-6-4-3-5-7-16)23-20(26)14-30-21(27)13-24(2)31(28,29)18-10-8-17(22)9-11-18/h3-11,19H,12-14H2,1-2H3,(H,23,26)
InChIKeyPRBHXOPKTPVXMU-UHFFFAOYSA-N
XLogP1.82
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate with MolForge

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2386619
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867980
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 40778693
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 4841837
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42982229
[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 5042859
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-amino-4-chlorobenzoate
CID 7864614
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140307
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570561
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2079990

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 42980926) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is PRBHXOPKTPVXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-15(25)19(12-16-6-4-3-5-7-16)23-20(26)14-30-21(27)13-24(2)31(28,29)18-10-8-17(22)9-11-18/h3-11,19H,12-14H2,1-2H3,(H,23,26).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 466.94 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 42980926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).