[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C16H13Cl3N2O5S — CID 42984974

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5S/c1-8(15(22)21-14-5-2-9(17)6-13(14)19)26-16(23)11-7-10(27(20,24)25)3-4-12(11)18/h2-8H,1H3,(H,21,22)(H2,20,24,25)
InChIKeyFGLNVNNBDJZNQJ-UHFFFAOYSA-N
MW451.72 g/mol
LogP3.48
Rot. Bonds5

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 42984974) has the molecular formula C16H13Cl3N2O5S and a molecular weight of 451.72 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID42984974
Molecular FormulaC16H13Cl3N2O5S
Molecular Weight451.72 g/mol
Exact Mass449.96
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5S/c1-8(15(22)21-14-5-2-9(17)6-13(14)19)26-16(23)11-7-10(27(20,24)25)3-4-12(11)18/h2-8H,1H3,(H,21,22)(H2,20,24,25)
InChIKeyFGLNVNNBDJZNQJ-UHFFFAOYSA-N
XLogP3.48
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984811
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993938

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 42984974) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is CC(OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is FGLNVNNBDJZNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O5S/c1-8(15(22)21-14-5-2-9(17)6-13(14)19)26-16(23)11-7-10(27(20,24)25)3-4-12(11)18/h2-8H,1H3,(H,21,22)(H2,20,24,25).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 451.72 g/mol, XLogP of 3.48, 5 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] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 42984974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).