2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid

C13H19NO5S2 — CID 115985591

IUPAC2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)c(O)cc1C
InChIInChI=1S/C13H19NO5S2/c1-8-5-11(15)10(13(16)17)6-12(8)21(18,19)14(3)9(2)7-20-4/h5-6,9,15H,7H2,1-4H3,(H,16,17)
InChIKeyFPXPPHQZZIBNMX-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.77
Rot. Bonds6

About 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid

2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid (PubChem CID 115985591) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
PubChem CID115985591
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)c(O)cc1C
InChIInChI=1S/C13H19NO5S2/c1-8-5-11(15)10(13(16)17)6-12(8)21(18,19)14(3)9(2)7-20-4/h5-6,9,15H,7H2,1-4H3,(H,16,17)
InChIKeyFPXPPHQZZIBNMX-UHFFFAOYSA-N
XLogP1.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-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

5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 63223536
2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 63966404
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
5-[cyclopropylmethyl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 60951459
2-hydroxy-5-[2-methoxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 61040560
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 115967662
2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 115985512
5-[(2-fluorophenyl)-methylsulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 51127103

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid (CID 115985591) is 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid is CSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)c(O)cc1C.
What is the InChIKey of 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is FPXPPHQZZIBNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-8-5-11(15)10(13(16)17)6-12(8)21(18,19)14(3)9(2)7-20-4/h5-6,9,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 115985591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).