4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid

C12H17NO5S — CID 43342347

IUPAC4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid
SMILESCc1c(OCCCC(=O)O)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H17NO5S/c1-8-9(2)11(19(13,16)17)6-5-10(8)18-7-3-4-12(14)15/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H2,13,16,17)
InChIKeyLFEYVRBITBVWJZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.19
Rot. Bonds6

About 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid

4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid (PubChem CID 43342347) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid
PubChem CID43342347
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid
SMILESCc1c(OCCCC(=O)O)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H17NO5S/c1-8-9(2)11(19(13,16)17)6-5-10(8)18-7-3-4-12(14)15/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H2,13,16,17)
InChIKeyLFEYVRBITBVWJZ-UHFFFAOYSA-N
XLogP1.19
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.19
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

5-(4-methyl-2-sulfamoylphenoxy)pentanoic acid
CID 43342428
4-ethoxy-2,3-dimethylbenzenesulfonamide
CID 43164397
4-[2-(3-methoxypropoxy)ethoxy]-2,3-dimethylbenzenesulfonamide
CID 103180943
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
2,3-dimethyl-4-phenylmethoxybenzenesulfonamide
CID 43342343
2,3-dimethyl-4-prop-2-enoxybenzenesulfonamide
CID 82922074
N-cyclopropyl-2-(2,3-dimethyl-4-sulfamoylphenoxy)acetamide
CID 82921851
4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
CID 82912541
2-(2,3-dimethyl-4-sulfamoylphenoxy)-N-(2-methoxyethyl)acetamide
CID 82913296
4-(cyclopropylmethoxy)-2,3-dimethylbenzenesulfonamide
CID 43560584
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
CID 43247032

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid?
The IUPAC name of 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid (CID 43342347) is 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid.
What is the SMILES notation for 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid?
The canonical SMILES for 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid is Cc1c(OCCCC(=O)O)ccc(S(N)(=O)=O)c1C.
What is the InChIKey of 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid?
The InChIKey is LFEYVRBITBVWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-9(2)11(19(13,16)17)6-5-10(8)18-7-3-4-12(14)15/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H2,13,16,17).
What are the key properties of 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid?
4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid is sourced from PubChem (CID 43342347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).