2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid

C12H17NO6S2 — CID 61019508

IUPAC2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NCCCS(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-9-4-5-10(8-11(9)12(14)15)21(18,19)13-6-3-7-20(2,16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyGGLDLJKTQVACRF-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.41
Rot. Bonds7

About 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid

2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid (PubChem CID 61019508) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
PubChem CID61019508
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NCCCS(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-9-4-5-10(8-11(9)12(14)15)21(18,19)13-6-3-7-20(2,16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyGGLDLJKTQVACRF-UHFFFAOYSA-N
XLogP0.41
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
5-(2-carbamoyloxyethylsulfamoyl)-2-methylbenzoic acid
CID 83202818
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid?
The IUPAC name of 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid (CID 61019508) is 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid is Cc1ccc(S(=O)(=O)NCCCS(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid?
The InChIKey is GGLDLJKTQVACRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-9-4-5-10(8-11(9)12(14)15)21(18,19)13-6-3-7-20(2,16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid?
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 61019508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).