4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

C12H14BrNO5S — CID 43323860

IUPAC4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCCNC(=O)C(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO5S/c1-3-14-11(15)7(2)20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMZJWQHPXNPQVBB-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.45
Rot. Bonds5

About 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43323860) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43323860
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCCNC(=O)C(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO5S/c1-3-14-11(15)7(2)20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMZJWQHPXNPQVBB-UHFFFAOYSA-N
XLogP1.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
CID 43323864
4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43141022
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140748
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137
4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43323860) is 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CCNC(=O)C(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is MZJWQHPXNPQVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-3-14-11(15)7(2)20(18,19)10-6-8(12(16)17)4-5-9(10)13/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43323860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).