3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid

C13H19NO5S — CID 83176295

IUPAC3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC(C)CCO)c1C
InChIInChI=1S/C13H19NO5S/c1-8-6-11(13(16)17)7-12(10(8)3)20(18,19)14-9(2)4-5-15/h6-7,9,14-15H,4-5H2,1-3H3,(H,16,17)
InChIKeyIZDWWIVLVLECCF-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.05
Rot. Bonds6

About 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid

3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid (PubChem CID 83176295) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
PubChem CID83176295
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC(C)CCO)c1C
InChIInChI=1S/C13H19NO5S/c1-8-6-11(13(16)17)7-12(10(8)3)20(18,19)14-9(2)4-5-15/h6-7,9,14-15H,4-5H2,1-3H3,(H,16,17)
InChIKeyIZDWWIVLVLECCF-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
4-(4-hydroxybutan-2-ylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 83177359
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid (CID 83176295) is 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NC(C)CCO)c1C.
What is the InChIKey of 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid?
The InChIKey is IZDWWIVLVLECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-8-6-11(13(16)17)7-12(10(8)3)20(18,19)14-9(2)4-5-15/h6-7,9,14-15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid?
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 83176295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).