3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

C23H21FN2O6S — CID 4246843

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C23H21FN2O6S/c1-2-30-18-7-5-17(6-8-18)26-23(27)16-4-9-19(24)22(12-16)33(28,29)25-13-15-3-10-20-21(11-15)32-14-31-20/h3-12,25H,2,13-14H2,1H3,(H,26,27)
InChIKeyOKVAOMIWWQDZMM-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.68
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide (PubChem CID 4246843) has the molecular formula C23H21FN2O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
PubChem CID4246843
Molecular FormulaC23H21FN2O6S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C23H21FN2O6S/c1-2-30-18-7-5-17(6-8-18)26-23(27)16-4-9-19(24)22(12-16)33(28,29)25-13-15-3-10-20-21(11-15)32-14-31-20/h3-12,25H,2,13-14H2,1H3,(H,26,27)
InChIKeyOKVAOMIWWQDZMM-UHFFFAOYSA-N
XLogP3.68
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide (CID 4246843) is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide is CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
The InChIKey is OKVAOMIWWQDZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S/c1-2-30-18-7-5-17(6-8-18)26-23(27)16-4-9-19(24)22(12-16)33(28,29)25-13-15-3-10-20-21(11-15)32-14-31-20/h3-12,25H,2,13-14H2,1H3,(H,26,27).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide?
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide has a molecular weight of 472.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide is sourced from PubChem (CID 4246843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).