[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate

C20H25NO5S — CID 8867429

IUPAC[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc(CCOC)cc2)cc1
InChIInChI=1S/C20H25NO5S/c1-4-21(5-2)27(23,24)19-12-8-17(9-13-19)20(22)26-18-10-6-16(7-11-18)14-15-25-3/h6-13H,4-5,14-15H2,1-3H3
InChIKeyKWPNBAFXZSXHMX-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.13
Rot. Bonds9

About [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate

[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 8867429) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
PubChem CID8867429
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc(CCOC)cc2)cc1
InChIInChI=1S/C20H25NO5S/c1-4-21(5-2)27(23,24)19-12-8-17(9-13-19)20(22)26-18-10-6-16(7-11-18)14-15-25-3/h6-13H,4-5,14-15H2,1-3H3
InChIKeyKWPNBAFXZSXHMX-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
[4-(2-methoxyethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 8867436
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
[2-oxo-2-(4-propylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 55314582
(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8961276
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate (CID 8867429) is [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc(CCOC)cc2)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is KWPNBAFXZSXHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-4-21(5-2)27(23,24)19-12-8-17(9-13-19)20(22)26-18-10-6-16(7-11-18)14-15-25-3/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate?
[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 391.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 8867429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).