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

C13H14BrNO5S — CID 43141022

IUPAC4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCC(C(=O)NC1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO5S/c1-7(12(16)15-9-3-4-9)21(19,20)11-6-8(13(17)18)2-5-10(11)14/h2,5-7,9H,3-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyZHBIZCNUANKMRU-UHFFFAOYSA-N
MW376.23 g/mol
LogP1.59
Rot. Bonds5

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

4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43141022) has the molecular formula C13H14BrNO5S and a molecular weight of 376.23 g/mol. Its IUPAC name is 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43141022
Molecular FormulaC13H14BrNO5S
Molecular Weight376.23 g/mol
Exact Mass374.98
IUPAC Name4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCC(C(=O)NC1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO5S/c1-7(12(16)15-9-3-4-9)21(19,20)11-6-8(13(17)18)2-5-10(11)14/h2,5-7,9H,3-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyZHBIZCNUANKMRU-UHFFFAOYSA-N
XLogP1.59
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323860
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CID 43323864
2-(4-amino-2-bromophenyl)sulfonyl-N-cyclopropylpropanamide
CID 82834759
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117022
4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543645
4-bromo-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281568
4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716502
2-(2-amino-5-fluorophenyl)sulfonyl-N-cyclopropylpropanamide
CID 81183174
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid
CID 61404616

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43141022) is 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CC(C(=O)NC1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is ZHBIZCNUANKMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5S/c1-7(12(16)15-9-3-4-9)21(19,20)11-6-8(13(17)18)2-5-10(11)14/h2,5-7,9H,3-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 376.23 g/mol, XLogP of 1.59, 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-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43141022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).