2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid

C14H21NO4S — CID 61395216

IUPAC2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H21NO4S/c1-5-9(2)11(4)15-20(18,19)12-7-6-10(3)13(8-12)14(16)17/h6-9,11,15H,5H2,1-4H3,(H,16,17)
InChIKeySCJMRGGAYHZUIU-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.41
Rot. Bonds6

About 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid

2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid (PubChem CID 61395216) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
PubChem CID61395216
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H21NO4S/c1-5-9(2)11(4)15-20(18,19)12-7-6-10(3)13(8-12)14(16)17/h6-9,11,15H,5H2,1-4H3,(H,16,17)
InChIKeySCJMRGGAYHZUIU-UHFFFAOYSA-N
XLogP2.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967
2-hydroxy-4-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395257
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
N-butan-2-yl-2-methyl-5-(methylsulfamoyl)benzamide
CID 42940283
(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid (CID 61395216) is 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid is CCC(C)C(C)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid?
The InChIKey is SCJMRGGAYHZUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-9(2)11(4)15-20(18,19)12-7-6-10(3)13(8-12)14(16)17/h6-9,11,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid?
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 61395216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).