2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate

C20H23NO5S — CID 42330839

IUPAC2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H23NO5S/c1-4-11-21-27(23,24)18-9-7-17(8-10-18)20(22)26-13-12-25-19-14-15(2)5-6-16(19)3/h4-10,14,21H,1,11-13H2,2-3H3
InChIKeyUFBSJLRUPKIHIA-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.00
Rot. Bonds9

About 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate

2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 42330839) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID42330839
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H23NO5S/c1-4-11-21-27(23,24)18-9-7-17(8-10-18)20(22)26-13-12-25-19-14-15(2)5-6-16(19)3/h4-10,14,21H,1,11-13H2,2-3H3
InChIKeyUFBSJLRUPKIHIA-UHFFFAOYSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828442
4-amino-N-[2-(2,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157900
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568399
N-[2-(3-methylphenoxy)ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 27859389
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100856
2-methoxyethyl 4-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167161
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929865
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
(1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 42330969
(2,5-dimethylphenyl)methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55490346
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate (CID 42330839) is 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is UFBSJLRUPKIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-11-21-27(23,24)18-9-7-17(8-10-18)20(22)26-13-12-25-19-14-15(2)5-6-16(19)3/h4-10,14,21H,1,11-13H2,2-3H3.
What are the key properties of 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate?
2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 389.47 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 42330839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).