[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate

C23H20Cl2N2O6S — CID 2436859

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H20Cl2N2O6S/c1-14(22(28)26-19-11-10-16(24)13-18(19)25)33-23(29)15-6-5-7-17(12-15)34(30,31)27-20-8-3-4-9-21(20)32-2/h3-14,27H,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyAFLFJTCAHRXJEF-CQSZACIVSA-N
MW523.39 g/mol
LogP4.99
Rot. Bonds8

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2436859) has the molecular formula C23H20Cl2N2O6S and a molecular weight of 523.39 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2436859
Molecular FormulaC23H20Cl2N2O6S
Molecular Weight523.39 g/mol
Exact Mass522.04
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H20Cl2N2O6S/c1-14(22(28)26-19-11-10-16(24)13-18(19)25)33-23(29)15-6-5-7-17(12-15)34(30,31)27-20-8-3-4-9-21(20)32-2/h3-14,27H,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyAFLFJTCAHRXJEF-CQSZACIVSA-N
XLogP4.99
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42977693
propan-2-yl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 35468470
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528569
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
CID 42968876
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449899

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (CID 2436859) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is AFLFJTCAHRXJEF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6S/c1-14(22(28)26-19-11-10-16(24)13-18(19)25)33-23(29)15-6-5-7-17(12-15)34(30,31)27-20-8-3-4-9-21(20)32-2/h3-14,27H,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 523.39 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2436859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).