3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid

C14H21NO5S — CID 64551163

IUPAC3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C14H21NO5S/c1-5-14(4,8-16)15-21(19,20)12-7-11(13(17)18)6-9(2)10(12)3/h6-7,15-16H,5,8H2,1-4H3,(H,17,18)
InChIKeyQMFBADOALKEBGG-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.44
Rot. Bonds6

About 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 64551163) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID64551163
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C14H21NO5S/c1-5-14(4,8-16)15-21(19,20)12-7-11(13(17)18)6-9(2)10(12)3/h6-7,15-16H,5,8H2,1-4H3,(H,17,18)
InChIKeyQMFBADOALKEBGG-UHFFFAOYSA-N
XLogP1.44
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64551365
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339
3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid
CID 106168429
N-(1-hydroxy-2-methylbutan-2-yl)-2,4,6-trimethylbenzenesulfonamide
CID 64556229
N-(1-hydroxy-2-methylbutan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 64557626
4-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 64557435
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748874
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 64551364
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 64551163) is 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid is CCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is QMFBADOALKEBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-5-14(4,8-16)15-21(19,20)12-7-11(13(17)18)6-9(2)10(12)3/h6-7,15-16H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 64551163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).