4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid

C13H19NO5S — CID 79253818

IUPAC4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
SMILESCC(C)[C@@H](CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-9(2)12(7-15)14-20(18,19)8-10-3-5-11(6-4-10)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyJRNZMWZWGFVIAZ-GFCCVEGCSA-N
MW301.36 g/mol
LogP0.82
Rot. Bonds7

About 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid (PubChem CID 79253818) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
PubChem CID79253818
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
SMILESCC(C)[C@@H](CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-9(2)12(7-15)14-20(18,19)8-10-3-5-11(6-4-10)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyJRNZMWZWGFVIAZ-GFCCVEGCSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 65047886
4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid
CID 61247158
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106348589
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
2-[(4-fluorophenyl)methylsulfonylamino]propanoic acid
CID 43361295

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid (CID 79253818) is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid is CC(C)[C@@H](CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid?
The InChIKey is JRNZMWZWGFVIAZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(2)12(7-15)14-20(18,19)8-10-3-5-11(6-4-10)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid?
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 79253818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).