[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C23H27ClN2O6S — CID 55928677

IUPAC[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H27ClN2O6S/c1-14(26-33(30,31)19-12-8-17(24)9-13-19)21(28)32-15(2)20(27)16-6-10-18(11-7-16)25-22(29)23(3,4)5/h6-15,26H,1-5H3,(H,25,29)/t14-,15?/m0/s1
InChIKeyAYYLTMRCEHZDAF-MLCCFXAWSA-N
MW495.00 g/mol
LogP3.81
Rot. Bonds8

About [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 55928677) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID55928677
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H27ClN2O6S/c1-14(26-33(30,31)19-12-8-17(24)9-13-19)21(28)32-15(2)20(27)16-6-10-18(11-7-16)25-22(29)23(3,4)5/h6-15,26H,1-5H3,(H,25,29)/t14-,15?/m0/s1
InChIKeyAYYLTMRCEHZDAF-MLCCFXAWSA-N
XLogP3.81
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565638
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936470
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609248
[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572948
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841956
(2S)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 9068716
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 4924513
4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55990856
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404159
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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 55928677) is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is CC(OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is AYYLTMRCEHZDAF-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c1-14(26-33(30,31)19-12-8-17(24)9-13-19)21(28)32-15(2)20(27)16-6-10-18(11-7-16)25-22(29)23(3,4)5/h6-15,26H,1-5H3,(H,25,29)/t14-,15?/m0/s1.
What are the key properties of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 495.00 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55928677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).