3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid

C13H19NO4S — CID 115427434

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO4S/c1-9-5-6-11(10(2)7-9)19(17,18)14-8-13(3,4)12(15)16/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyVEOCYNXHROVQDN-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.69
Rot. Bonds5

About 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid

3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid (PubChem CID 115427434) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid
PubChem CID115427434
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO4S/c1-9-5-6-11(10(2)7-9)19(17,18)14-8-13(3,4)12(15)16/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyVEOCYNXHROVQDN-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide
CID 95368044
N-(2-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 65113169
N-(4-amino-2,2-dimethylbutyl)-2,4-dimethylbenzenesulfonamide
CID 106141546
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 110291429
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 31391784
1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936827
2,4-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 19681800
2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 115427424
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55588409
2,4-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 19681816

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid (CID 115427434) is 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid is Cc1ccc(S(=O)(=O)NCC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
The InChIKey is VEOCYNXHROVQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-5-6-11(10(2)7-9)19(17,18)14-8-13(3,4)12(15)16/h5-7,14H,8H2,1-4H3,(H,15,16).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).