3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid

C13H19NO5S — CID 64550339

IUPAC3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H19NO5S/c1-4-13(3,8-15)14-20(18,19)11-7-10(12(16)17)6-5-9(11)2/h5-7,14-15H,4,8H2,1-3H3,(H,16,17)
InChIKeyVDTSABNSPZYUMB-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.13
Rot. Bonds6

About 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid

3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 64550339) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
PubChem CID64550339
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H19NO5S/c1-4-13(3,8-15)14-20(18,19)11-7-10(12(16)17)6-5-9(11)2/h5-7,14-15H,4,8H2,1-3H3,(H,16,17)
InChIKeyVDTSABNSPZYUMB-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid
CID 106168429
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 64551163
3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64551365
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 64549094
4-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 64557435
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 64551364
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 64549704
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
N-(1-hydroxy-2-methylbutan-2-yl)-2,4,6-trimethylbenzenesulfonamide
CID 64556229

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid (CID 64550339) is 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid is CCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is VDTSABNSPZYUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-4-13(3,8-15)14-20(18,19)11-7-10(12(16)17)6-5-9(11)2/h5-7,14-15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.13, 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-methylbenzoic acid is sourced from PubChem (CID 64550339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).