3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid

C11H13BrN2O5S — CID 81488673

IUPAC3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C(N)=O
InChIInChI=1S/C11H13BrN2O5S/c1-5-8(12)3-7(11(16)17)4-9(5)20(18,19)14-6(2)10(13)15/h3-4,6,14H,1-2H3,(H2,13,15)(H,16,17)
InChIKeyRAANOQRERNKKDF-UHFFFAOYSA-N
MW365.21 g/mol
LogP0.61
Rot. Bonds5

About 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid

3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid (PubChem CID 81488673) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
PubChem CID81488673
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C(N)=O
InChIInChI=1S/C11H13BrN2O5S/c1-5-8(12)3-7(11(16)17)4-9(5)20(18,19)14-6(2)10(13)15/h3-4,6,14H,1-2H3,(H2,13,15)(H,16,17)
InChIKeyRAANOQRERNKKDF-UHFFFAOYSA-N
XLogP0.61
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
CID 81488034
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43545490
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 55119920
3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 81460556

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid?
The IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid (CID 81488673) is 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid?
The canonical SMILES for 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C(N)=O.
What is the InChIKey of 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid?
The InChIKey is RAANOQRERNKKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c1-5-8(12)3-7(11(16)17)4-9(5)20(18,19)14-6(2)10(13)15/h3-4,6,14H,1-2H3,(H2,13,15)(H,16,17).
What are the key properties of 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid?
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid has a molecular weight of 365.21 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid is sourced from PubChem (CID 81488673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).