4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid

C13H19NO4S — CID 43088942

IUPAC4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C(C)C
InChIInChI=1S/C13H19NO4S/c1-8(2)10(4)14-19(17,18)12-7-11(13(15)16)6-5-9(12)3/h5-8,10,14H,1-4H3,(H,15,16)
InChIKeyISQVKUHKTGHJES-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.02
Rot. Bonds5

About 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid

4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid (PubChem CID 43088942) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
PubChem CID43088942
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C(C)C
InChIInChI=1S/C13H19NO4S/c1-8(2)10(4)14-19(17,18)12-7-11(13(15)16)6-5-9(12)3/h5-8,10,14H,1-4H3,(H,15,16)
InChIKeyISQVKUHKTGHJES-UHFFFAOYSA-N
XLogP2.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
5-acetyl-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 39357441
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765
3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 106155850
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid (CID 43088942) is 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C(C)C.
What is the InChIKey of 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is ISQVKUHKTGHJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-8(2)10(4)14-19(17,18)12-7-11(13(15)16)6-5-9(12)3/h5-8,10,14H,1-4H3,(H,15,16).
What are the key properties of 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 43088942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).