[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C17H16Cl2N2O6S — CID 42984811

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O6S/c1-9(16(22)21-14-7-10(18)3-6-15(14)26-2)27-17(23)12-8-11(28(20,24)25)4-5-13(12)19/h3-9H,1-2H3,(H,21,22)(H2,20,24,25)
InChIKeyWGWAKBGXYWRYTJ-UHFFFAOYSA-N
MW447.30 g/mol
LogP2.83
Rot. Bonds6

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 42984811) has the molecular formula C17H16Cl2N2O6S and a molecular weight of 447.30 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID42984811
Molecular FormulaC17H16Cl2N2O6S
Molecular Weight447.30 g/mol
Exact Mass446.01
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O6S/c1-9(16(22)21-14-7-10(18)3-6-15(14)26-2)27-17(23)12-8-11(28(20,24)25)4-5-13(12)19/h3-9H,1-2H3,(H,21,22)(H2,20,24,25)
InChIKeyWGWAKBGXYWRYTJ-UHFFFAOYSA-N
XLogP2.83
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518322
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 46648512
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 42984811) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is WGWAKBGXYWRYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O6S/c1-9(16(22)21-14-7-10(18)3-6-15(14)26-2)27-17(23)12-8-11(28(20,24)25)4-5-13(12)19/h3-9H,1-2H3,(H,21,22)(H2,20,24,25).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 447.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 42984811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).