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

C13H19NO5S — CID 65033957

IUPAC3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(C)CO)c1C
InChIInChI=1S/C13H19NO5S/c1-8(7-15)6-14-20(18,19)12-5-11(13(16)17)4-9(2)10(12)3/h4-5,8,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyVVYMHVHHYWOBTC-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.91
Rot. Bonds6

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

3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 65033957) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID65033957
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(C)CO)c1C
InChIInChI=1S/C13H19NO5S/c1-8(7-15)6-14-20(18,19)12-5-11(13(16)17)4-9(2)10(12)3/h4-5,8,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyVVYMHVHHYWOBTC-UHFFFAOYSA-N
XLogP0.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
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
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 65033957) is 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCC(C)CO)c1C.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is VVYMHVHHYWOBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-8(7-15)6-14-20(18,19)12-5-11(13(16)17)4-9(2)10(12)3/h4-5,8,14-15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 65033957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).