2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid

C15H23NO4S — CID 43572044

IUPAC2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C15H23NO4S/c1-6-7-12(4)16(5)21(19,20)14-9-13(15(17)18)10(2)8-11(14)3/h8-9,12H,6-7H2,1-5H3,(H,17,18)
InChIKeyDFLUOHBVKVUUEF-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.81
Rot. Bonds6

About 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid

2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid (PubChem CID 43572044) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
PubChem CID43572044
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C15H23NO4S/c1-6-7-12(4)16(5)21(19,20)14-9-13(15(17)18)10(2)8-11(14)3/h8-9,12H,6-7H2,1-5H3,(H,17,18)
InChIKeyDFLUOHBVKVUUEF-UHFFFAOYSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 63223536
2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969933
2-methoxy-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572047
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid (CID 43572044) is 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid is CCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is DFLUOHBVKVUUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-7-12(4)16(5)21(19,20)14-9-13(15(17)18)10(2)8-11(14)3/h8-9,12H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43572044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).