2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

C12H13Cl2NO5S — CID 43140748

IUPAC2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCCNC(=O)C(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-3-15-11(16)6(2)21(19,20)8-5-4-7(13)9(10(8)14)12(17)18/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIKJLZWNQGZNLFJ-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.99
Rot. Bonds5

About 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43140748) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43140748
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCCNC(=O)C(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-3-15-11(16)6(2)21(19,20)8-5-4-7(13)9(10(8)14)12(17)18/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIKJLZWNQGZNLFJ-UHFFFAOYSA-N
XLogP1.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
CID 29030781
2,6-dichloro-3-(2-hydroxypropylsulfamoyl)benzoic acid
CID 43499058
2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
CID 65277506
2,6-dichloro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61066776
3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 43274410
4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323860
2,6-dichloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263300
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
CID 16771513
2-(4-aminophenyl)sulfonyl-N-ethylpropanamide
CID 61366686
3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid
CID 55057646
3-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 61218847
2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63724324

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43140748) is 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CCNC(=O)C(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is IKJLZWNQGZNLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-3-15-11(16)6(2)21(19,20)8-5-4-7(13)9(10(8)14)12(17)18/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 354.21 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43140748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).