3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid

C12H16N2O6S — CID 106168362

IUPAC3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)C(N)=O)c1C
InChIInChI=1S/C12H16N2O6S/c1-6-3-8(12(17)18)4-10(7(6)2)21(19,20)14-5-9(15)11(13)16/h3-4,9,14-15H,5H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyBRIXMFMDLOTEQB-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.87
Rot. Bonds6

About 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 106168362) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID106168362
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)C(N)=O)c1C
InChIInChI=1S/C12H16N2O6S/c1-6-3-8(12(17)18)4-10(7(6)2)21(19,20)14-5-9(15)11(13)16/h3-4,9,14-15H,5H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyBRIXMFMDLOTEQB-UHFFFAOYSA-N
XLogP-0.87
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-[(5-amino-2,3-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106165001
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
CID 106168195
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 106168362) is 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)C(N)=O)c1C.
What is the InChIKey of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is BRIXMFMDLOTEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-6-3-8(12(17)18)4-10(7(6)2)21(19,20)14-5-9(15)11(13)16/h3-4,9,14-15H,5H2,1-2H3,(H2,13,16)(H,17,18).
What are the key properties of 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 106168362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).