2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid

C15H23NO4S — CID 60950087

IUPAC2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCC(C)C)cc1C(=O)O
InChIInChI=1S/C15H23NO4S/c1-10(2)6-7-16(5)21(19,20)14-9-13(15(17)18)11(3)8-12(14)4/h8-10H,6-7H2,1-5H3,(H,17,18)
InChIKeyZPBFCUIKXLGHIL-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.67
Rot. Bonds6

About 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid

2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 60950087) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
PubChem CID60950087
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCC(C)C)cc1C(=O)O
InChIInChI=1S/C15H23NO4S/c1-10(2)6-7-16(5)21(19,20)14-9-13(15(17)18)11(3)8-12(14)4/h8-10H,6-7H2,1-5H3,(H,17,18)
InChIKeyZPBFCUIKXLGHIL-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203
3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102694750
2-hydroxy-5-[2-methoxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 61040560
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 81488572
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
CID 82706185

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (CID 60950087) is 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid is Cc1cc(C)c(S(=O)(=O)N(C)CCC(C)C)cc1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is ZPBFCUIKXLGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10(2)6-7-16(5)21(19,20)14-9-13(15(17)18)11(3)8-12(14)4/h8-10H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.67, 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(3-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 60950087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).