[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

C17H16Cl2N2O5S — CID 2605666

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O5S/c1-10(16(22)21-14-8-12(18)7-13(19)9-14)26-17(23)11-4-3-5-15(6-11)27(24,25)20-2/h3-10,20H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyKAGKTHQPNIHCPQ-JTQLQIEISA-N
MW431.30 g/mol
LogP3.09
Rot. Bonds6

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 2605666) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID2605666
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O5S/c1-10(16(22)21-14-8-12(18)7-13(19)9-14)26-17(23)11-4-3-5-15(6-11)27(24,25)20-2/h3-10,20H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyKAGKTHQPNIHCPQ-JTQLQIEISA-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-(methylsulfamoyl)benzoate
CID 2605664
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 41166035
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 43001109
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26012031
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404159
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 24587838
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55422213

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (CID 2605666) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The InChIKey is KAGKTHQPNIHCPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-10(16(22)21-14-8-12(18)7-13(19)9-14)26-17(23)11-4-3-5-15(6-11)27(24,25)20-2/h3-10,20H,1-2H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
[(2S)-1-(3,5-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 [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2605666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).