3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid

C12H17NO6S — CID 66169951

IUPAC3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)CO)c1C
InChIInChI=1S/C12H17NO6S/c1-7-3-9(12(16)17)4-11(8(7)2)20(18,19)13-5-10(15)6-14/h3-4,10,13-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyKAEHKZHNLJTWBK-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.37
Rot. Bonds6

About 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid

3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid (PubChem CID 66169951) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
PubChem CID66169951
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)CO)c1C
InChIInChI=1S/C12H17NO6S/c1-7-3-9(12(16)17)4-11(8(7)2)20(18,19)13-5-10(15)6-14/h3-4,10,13-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyKAEHKZHNLJTWBK-UHFFFAOYSA-N
XLogP-0.37
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid (CID 66169951) is 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)CO)c1C.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid?
The InChIKey is KAEHKZHNLJTWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-7-3-9(12(16)17)4-11(8(7)2)20(18,19)13-5-10(15)6-14/h3-4,10,13-15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid?
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 66169951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).