5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid

C12H16N2O5S — CID 43545490

IUPAC5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(C)C(N)=O)cc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-6-4-7(2)10(5-9(6)12(16)17)20(18,19)14-8(3)11(13)15/h4-5,8,14H,1-3H3,(H2,13,15)(H,16,17)
InChIKeyJJKPBYGKRMPUJH-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.15
Rot. Bonds5

About 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid

5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid (PubChem CID 43545490) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
PubChem CID43545490
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(C)C(N)=O)cc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-6-4-7(2)10(5-9(6)12(16)17)20(18,19)14-8(3)11(13)15/h4-5,8,14H,1-3H3,(H2,13,15)(H,16,17)
InChIKeyJJKPBYGKRMPUJH-UHFFFAOYSA-N
XLogP0.15
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 55119920
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 81488673
2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
CID 82706185
2-[(2-chloro-4-methylphenyl)sulfonylamino]propanamide
CID 75841470
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
2-[(2-amino-5-bromophenyl)sulfonylamino]propanamide
CID 54889044
2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43316974

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid (CID 43545490) is 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)NC(C)C(N)=O)cc1C(=O)O.
What is the InChIKey of 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
The InChIKey is JJKPBYGKRMPUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-6-4-7(2)10(5-9(6)12(16)17)20(18,19)14-8(3)11(13)15/h4-5,8,14H,1-3H3,(H2,13,15)(H,16,17).
What are the key properties of 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 43545490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).