2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid

C12H17NO6S2 — CID 64630006

IUPAC2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CS(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-8-4-5-10(6-11(8)12(14)15)21(18,19)13-9(2)7-20(3,16)17/h4-6,9,13H,7H2,1-3H3,(H,14,15)
InChIKeyHRUQGVCYJWCNMA-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.40
Rot. Bonds6

About 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid

2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid (PubChem CID 64630006) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
PubChem CID64630006
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CS(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-8-4-5-10(6-11(8)12(14)15)21(18,19)13-9(2)7-20(3,16)17/h4-6,9,13H,7H2,1-3H3,(H,14,15)
InChIKeyHRUQGVCYJWCNMA-UHFFFAOYSA-N
XLogP0.40
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
2-methyl-5-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 81389842
5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
2-methyl-5-(1-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 62841892
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid (CID 64630006) is 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid is Cc1ccc(S(=O)(=O)NC(C)CS(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid?
The InChIKey is HRUQGVCYJWCNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-8-4-5-10(6-11(8)12(14)15)21(18,19)13-9(2)7-20(3,16)17/h4-6,9,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid?
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 64630006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).