[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate

C18H16Cl4N2O5S — CID 16565701

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl4N2O5S/c1-9(24-30(27,28)12-4-5-13(20)14(21)8-12)18(26)29-10(2)17(25)23-16-6-3-11(19)7-15(16)22/h3-10,24H,1-2H3,(H,23,25)/t9-,10?/m0/s1
InChIKeyAFBSHVJSKLEQFI-RGURZIINSA-N
MW514.21 g/mol
LogP4.54
Rot. Bonds7

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 16565701) has the molecular formula C18H16Cl4N2O5S and a molecular weight of 514.21 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
PubChem CID16565701
Molecular FormulaC18H16Cl4N2O5S
Molecular Weight514.21 g/mol
Exact Mass511.95
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl4N2O5S/c1-9(24-30(27,28)12-4-5-13(20)14(21)8-12)18(26)29-10(2)17(25)23-16-6-3-11(19)7-15(16)22/h3-10,24H,1-2H3,(H,23,25)/t9-,10?/m0/s1
InChIKeyAFBSHVJSKLEQFI-RGURZIINSA-N
XLogP4.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.21
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55937037
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
(2S)-N-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 7366747
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
2-[(3,4-dichlorophenyl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 110601229
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 46793533
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841956
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
(2R)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 2451311
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844641
N-(2,5-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 3958242

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate (CID 16565701) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate is CC(OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is AFBSHVJSKLEQFI-RGURZIINSA-N. The full InChI is InChI=1S/C18H16Cl4N2O5S/c1-9(24-30(27,28)12-4-5-13(20)14(21)8-12)18(26)29-10(2)17(25)23-16-6-3-11(19)7-15(16)22/h3-10,24H,1-2H3,(H,23,25)/t9-,10?/m0/s1.
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 514.21 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16565701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).