4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid

C13H19NO5S — CID 64549094

IUPAC4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-3-13(2,9-15)14-20(18,19)8-10-4-6-11(7-5-10)12(16)17/h4-7,14-15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyWRTRDORHMPLXOC-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.97
Rot. Bonds7

About 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid

4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid (PubChem CID 64549094) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
PubChem CID64549094
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-3-13(2,9-15)14-20(18,19)8-10-4-6-11(7-5-10)12(16)17/h4-7,14-15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyWRTRDORHMPLXOC-UHFFFAOYSA-N
XLogP0.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106168479
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
CID 65105756
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339
1-[4-(ethylaminomethyl)phenyl]-N-(3-methylpentan-3-yl)methanesulfonamide
CID 106331914
N-(1-hydroxy-2-methylbutan-2-yl)ethanesulfonamide
CID 64555453
N-(1-hydroxy-2-methylbutan-2-yl)-2,2-dimethylpropane-1-sulfonamide
CID 64556421
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid (CID 64549094) is 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid is CCC(C)(CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
The InChIKey is WRTRDORHMPLXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-13(2,9-15)14-20(18,19)8-10-4-6-11(7-5-10)12(16)17/h4-7,14-15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 64549094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).