2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid

C13H19NO5S2 — CID 115985512

IUPAC2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H19NO5S2/c1-4-9(8-20-3)14(2)21(18,19)10-5-6-12(15)11(7-10)13(16)17/h5-7,9,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyLJCHMNGBUOHDME-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.85
Rot. Bonds7

About 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid

2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid (PubChem CID 115985512) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
PubChem CID115985512
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H19NO5S2/c1-4-9(8-20-3)14(2)21(18,19)10-5-6-12(15)11(7-10)13(16)17/h5-7,9,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyLJCHMNGBUOHDME-UHFFFAOYSA-N
XLogP1.85
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131
2-hydroxy-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983665
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115986116
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
5-[cyclopropylmethyl(methyl)sulfamoyl]-2-hydroxybenzoic acid
CID 54876183
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
5-(hydroxymethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 112666972
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
CID 61379170

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid (CID 115985512) is 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid is CCC(CSC)N(C)S(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is LJCHMNGBUOHDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-4-9(8-20-3)14(2)21(18,19)10-5-6-12(15)11(7-10)13(16)17/h5-7,9,15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 115985512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).