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

C17H16Cl2N2O5S — CID 2605664

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H16Cl2N2O5S/c1-10(16(22)21-15-7-6-12(18)9-14(15)19)26-17(23)11-4-3-5-13(8-11)27(24,25)20-2/h3-10,20H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyILCPPXMOQCHPOI-SNVBAGLBSA-N
MW431.30 g/mol
LogP3.09
Rot. Bonds6

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

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 2605664) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID2605664
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H16Cl2N2O5S/c1-10(16(22)21-15-7-6-12(18)9-14(15)19)26-17(23)11-4-3-5-13(8-11)27(24,25)20-2/h3-10,20H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyILCPPXMOQCHPOI-SNVBAGLBSA-N
XLogP3.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
CID 42968876
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2436859
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449899
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 46793533
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809147
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528569

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (CID 2605664) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is CNS(=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-(methylsulfamoyl)benzoate?
The InChIKey is ILCPPXMOQCHPOI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-10(16(22)21-15-7-6-12(18)9-14(15)19)26-17(23)11-4-3-5-13(8-11)27(24,25)20-2/h3-10,20H,1-2H3,(H,21,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate has a molecular weight of 431.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).