3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide

C24H23FN2O5S — CID 4049585

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1
InChIInChI=1S/C24H23FN2O5S/c1-2-16-7-10-18(11-8-16)27-24(28)17-9-12-20(25)23(13-17)33(29,30)26-14-19-15-31-21-5-3-4-6-22(21)32-19/h3-13,19,26H,2,14-15H2,1H3,(H,27,28)
InChIKeyDQTCCSHHPGMCMH-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.76
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide (PubChem CID 4049585) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide
PubChem CID4049585
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1
InChIInChI=1S/C24H23FN2O5S/c1-2-16-7-10-18(11-8-16)27-24(28)17-9-12-20(25)23(13-17)33(29,30)26-14-19-15-31-21-5-3-4-6-22(21)32-19/h3-13,19,26H,2,14-15H2,1H3,(H,27,28)
InChIKeyDQTCCSHHPGMCMH-UHFFFAOYSA-N
XLogP3.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide (CID 4049585) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide is CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide?
The InChIKey is DQTCCSHHPGMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-2-16-7-10-18(11-8-16)27-24(28)17-9-12-20(25)23(13-17)33(29,30)26-14-19-15-31-21-5-3-4-6-22(21)32-19/h3-13,19,26H,2,14-15H2,1H3,(H,27,28).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide has a molecular weight of 470.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide is sourced from PubChem (CID 4049585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).