2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid

C13H19NO6S2 — CID 136549038

IUPAC2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)(C)S(C)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C13H19NO6S2/c1-9-7-10(5-6-11(9)12(15)16)22(19,20)14-8-13(2,3)21(4,17)18/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyFFNUNRNEXTWQEB-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.79
Rot. Bonds6

About 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid

2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid (PubChem CID 136549038) has the molecular formula C13H19NO6S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid
PubChem CID136549038
Molecular FormulaC13H19NO6S2
Molecular Weight349.43 g/mol
Exact Mass349.07
IUPAC Name2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)(C)S(C)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C13H19NO6S2/c1-9-7-10(5-6-11(9)12(15)16)22(19,20)14-8-13(2,3)21(4,17)18/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyFFNUNRNEXTWQEB-UHFFFAOYSA-N
XLogP0.79
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)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-4-(2,2-difluoropropylsulfamoyl)benzoic acid
CID 146130947
4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid
CID 166267297
3-amino-N-(2-methyl-2-methylsulfonylpropyl)benzenesulfonamide
CID 79551722
2-methyl-N-(2-methyl-2-methylsulfonylpropyl)benzenesulfonamide
CID 79556754
2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 115485540
4-amino-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79551946
3-[(4-amino-3-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274847
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654829
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid (CID 136549038) is 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)NCC(C)(C)S(C)(=O)=O)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid?
The InChIKey is FFNUNRNEXTWQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S2/c1-9-7-10(5-6-11(9)12(15)16)22(19,20)14-8-13(2,3)21(4,17)18/h5-7,14H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid?
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 136549038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).