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

C25H26N2O5S — CID 1006928

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O5S/c28-25(27-21-9-12-23-24(18-21)32-17-16-31-23)13-8-20-6-10-22(11-7-20)33(29,30)26-15-14-19-4-2-1-3-5-19/h1-7,9-12,18,26H,8,13-17H2,(H,27,28)
InChIKeyXPLPXCULVJQDJG-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.55
Rot. Bonds9

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide (PubChem CID 1006928) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
PubChem CID1006928
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O5S/c28-25(27-21-9-12-23-24(18-21)32-17-16-31-23)13-8-20-6-10-22(11-7-20)33(29,30)26-15-14-19-4-2-1-3-5-19/h1-7,9-12,18,26H,8,13-17H2,(H,27,28)
InChIKeyXPLPXCULVJQDJG-UHFFFAOYSA-N
XLogP3.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide (CID 1006928) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide is O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?
The InChIKey is XPLPXCULVJQDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c28-25(27-21-9-12-23-24(18-21)32-17-16-31-23)13-8-20-6-10-22(11-7-20)33(29,30)26-15-14-19-4-2-1-3-5-19/h1-7,9-12,18,26H,8,13-17H2,(H,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide has a molecular weight of 466.56 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 1006928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).