5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid

C11H12BrNO5S — CID 43312331

IUPAC5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
SMILESCC(CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)C(N)=O
InChIInChI=1S/C11H12BrNO5S/c1-6(10(13)14)5-19(17,18)7-2-3-9(12)8(4-7)11(15)16/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyULFYXFNHHCPGHK-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.04
Rot. Bonds5

About 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid

5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid (PubChem CID 43312331) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid.

Molecular Properties

Compound Name5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
PubChem CID43312331
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
SMILESCC(CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)C(N)=O
InChIInChI=1S/C11H12BrNO5S/c1-6(10(13)14)5-19(17,18)7-2-3-9(12)8(4-7)11(15)16/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyULFYXFNHHCPGHK-UHFFFAOYSA-N
XLogP1.04
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid
CID 43323114
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
2-(3-amino-2-methyl-3-oxopropoxy)-5-sulfamoylbenzoic acid
CID 82921997
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473596
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid?
The IUPAC name of 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid (CID 43312331) is 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid.
What is the SMILES notation for 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid?
The canonical SMILES for 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid is CC(CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)C(N)=O.
What is the InChIKey of 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid?
The InChIKey is ULFYXFNHHCPGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-6(10(13)14)5-19(17,18)7-2-3-9(12)8(4-7)11(15)16/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid?
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid has a molecular weight of 350.19 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid is sourced from PubChem (CID 43312331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).