5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid

C10H10BrNO5S — CID 43323114

IUPAC5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid
SMILESCC(C(N)=O)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H10BrNO5S/c1-5(9(12)13)18(16,17)6-2-3-8(11)7(4-6)10(14)15/h2-5H,1H3,(H2,12,13)(H,14,15)
InChIKeyJGIHAZZTRLNVSE-UHFFFAOYSA-N
MW336.16 g/mol
LogP0.79
Rot. Bonds4

About 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid

5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid (PubChem CID 43323114) has the molecular formula C10H10BrNO5S and a molecular weight of 336.16 g/mol. Its IUPAC name is 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid.

Molecular Properties

Compound Name5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid
PubChem CID43323114
Molecular FormulaC10H10BrNO5S
Molecular Weight336.16 g/mol
Exact Mass334.95
IUPAC Name5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid
SMILESCC(C(N)=O)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H10BrNO5S/c1-5(9(12)13)18(16,17)6-2-3-8(11)7(4-6)10(14)15/h2-5H,1H3,(H2,12,13)(H,14,15)
InChIKeyJGIHAZZTRLNVSE-UHFFFAOYSA-N
XLogP0.79
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
CID 43312331
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
5-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-2-bromobenzoic acid
CID 103101599
2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid?
The IUPAC name of 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid (CID 43323114) is 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid.
What is the SMILES notation for 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid?
The canonical SMILES for 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid is CC(C(N)=O)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid?
The InChIKey is JGIHAZZTRLNVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5S/c1-5(9(12)13)18(16,17)6-2-3-8(11)7(4-6)10(14)15/h2-5H,1H3,(H2,12,13)(H,14,15).
What are the key properties of 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid?
5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid has a molecular weight of 336.16 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid is sourced from PubChem (CID 43323114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).