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

C12H17NO5S — CID 79457362

IUPAC2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCOCC(=O)O)cc1C
InChIInChI=1S/C12H17NO5S/c1-9-3-4-11(7-10(9)2)19(16,17)13-5-6-18-8-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyDHBZFAQDLZIABH-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.68
Rot. Bonds7

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

2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid (PubChem CID 79457362) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
PubChem CID79457362
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCOCC(=O)O)cc1C
InChIInChI=1S/C12H17NO5S/c1-9-3-4-11(7-10(9)2)19(16,17)13-5-6-18-8-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyDHBZFAQDLZIABH-UHFFFAOYSA-N
XLogP0.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456556
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
2-[2-[(4-fluorophenyl)sulfonylamino]ethoxy]acetic acid
CID 79457001
2-[2-[(4-acetamidophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469314
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171670
2-[2-[(2,4-dimethoxyphenyl)sulfonylamino]ethoxy]acetic acid
CID 79469582
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101160
2-[2-[4-(ethylsulfamoyl)anilino]ethoxy]acetic acid
CID 79457379
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid (CID 79457362) is 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid is Cc1ccc(S(=O)(=O)NCCOCC(=O)O)cc1C.
What is the InChIKey of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid?
The InChIKey is DHBZFAQDLZIABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9-3-4-11(7-10(9)2)19(16,17)13-5-6-18-8-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid?
2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid has a molecular weight of 287.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid is sourced from PubChem (CID 79457362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).