4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid

C14H21NO4S — CID 43362073

IUPAC4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
SMILESCc1ccc(CN(C)S(=O)(=O)CCCC(=O)O)c(C)c1
InChIInChI=1S/C14H21NO4S/c1-11-6-7-13(12(2)9-11)10-15(3)20(18,19)8-4-5-14(16)17/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyHQWPBTYDGWCYIM-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.93
Rot. Bonds7

About 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid

4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid (PubChem CID 43362073) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
PubChem CID43362073
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
SMILESCc1ccc(CN(C)S(=O)(=O)CCCC(=O)O)c(C)c1
InChIInChI=1S/C14H21NO4S/c1-11-6-7-13(12(2)9-11)10-15(3)20(18,19)8-4-5-14(16)17/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyHQWPBTYDGWCYIM-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
CID 43362202
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
4-[(4-chlorophenyl)methyl-methylsulfamoyl]butanoic acid
CID 43362117
3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
4-[methyl(thiophen-2-ylmethyl)sulfamoyl]butanoic acid
CID 43362034
4-[furan-2-ylmethyl(methyl)sulfamoyl]butanoic acid
CID 43526884
2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid
CID 82159791
4-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]butanoic acid
CID 43588369
4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]butanoic acid
CID 55261145
amino-[(2,4-dimethylphenyl)methyl]carbamic acid
CID 149436785
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid (CID 43362073) is 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid is Cc1ccc(CN(C)S(=O)(=O)CCCC(=O)O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid?
The InChIKey is HQWPBTYDGWCYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-6-7-13(12(2)9-11)10-15(3)20(18,19)8-4-5-14(16)17/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid?
4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid is sourced from PubChem (CID 43362073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).