[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C19H20ClNO5S — CID 8841855

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO5S/c1-12-4-5-13(2)17(10-12)18(22)11-26-19(23)14(3)21-27(24,25)16-8-6-15(20)7-9-16/h4-10,14,21H,11H2,1-3H3/t14-/m0/s1
InChIKeySIFNXDGGXPMYKV-AWEZNQCLSA-N
MW409.89 g/mol
LogP3.05
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 8841855) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID8841855
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO5S/c1-12-4-5-13(2)17(10-12)18(22)11-26-19(23)14(3)21-27(24,25)16-8-6-15(20)7-9-16/h4-10,14,21H,11H2,1-3H3/t14-/m0/s1
InChIKeySIFNXDGGXPMYKV-AWEZNQCLSA-N
XLogP3.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8676079
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843793
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
N-(2-aminoethyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 119383880
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]propanamide
CID 32996069
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2411284

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 8841855) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is Cc1ccc(C)c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is SIFNXDGGXPMYKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-12-4-5-13(2)17(10-12)18(22)11-26-19(23)14(3)21-27(24,25)16-8-6-15(20)7-9-16/h4-10,14,21H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 409.89 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8841855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).