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

C13H19NO5S2 — CID 106156096

IUPAC3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCSC(CO)C(C)NS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H19NO5S2/c1-8-10(13(16)17)5-4-6-12(8)21(18,19)14-9(2)11(7-15)20-3/h4-6,9,11,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyRGNZNRPVWZHIRU-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.08
Rot. Bonds7

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

3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 106156096) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid
PubChem CID106156096
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCSC(CO)C(C)NS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H19NO5S2/c1-8-10(13(16)17)5-4-6-12(8)21(18,19)14-9(2)11(7-15)20-3/h4-6,9,11,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyRGNZNRPVWZHIRU-UHFFFAOYSA-N
XLogP1.08
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106156119
2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215504
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)pyridine-3-sulfonamide
CID 126803191
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113340729
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 106156117
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
5-amino-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153355
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid (CID 106156096) is 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid is CSC(CO)C(C)NS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is RGNZNRPVWZHIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-8-10(13(16)17)5-4-6-12(8)21(18,19)14-9(2)11(7-15)20-3/h4-6,9,11,14-15H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid?
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 106156096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).