3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C21H26N2O5S — CID 1007851

IUPAC3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-8-4-15(5-9-17)6-11-20(24)22-16-7-10-18-19(14-16)28-13-12-27-18/h4-5,7-10,14,23H,6,11-13H2,1-3H3,(H,22,24)
InChIKeyPUEISYCGBXZGSG-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.11
Rot. Bonds6

About 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 1007851) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID1007851
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-8-4-15(5-9-17)6-11-20(24)22-16-7-10-18-19(14-16)28-13-12-27-18/h4-5,7-10,14,23H,6,11-13H2,1-3H3,(H,22,24)
InChIKeyPUEISYCGBXZGSG-UHFFFAOYSA-N
XLogP3.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 1007851) is 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is PUEISYCGBXZGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-8-4-15(5-9-17)6-11-20(24)22-16-7-10-18-19(14-16)28-13-12-27-18/h4-5,7-10,14,23H,6,11-13H2,1-3H3,(H,22,24).
What are the key properties of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 418.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 1007851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).