N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide

C21H26N2O5S — CID 1128080

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-11-23(12-4-2)29(25,26)18-8-6-17(7-9-18)21(24)22-14-16-5-10-19-20(13-16)28-15-27-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyLEFXPFWMGBYWKX-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.16
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide (PubChem CID 1128080) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide
PubChem CID1128080
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-11-23(12-4-2)29(25,26)18-8-6-17(7-9-18)21(24)22-14-16-5-10-19-20(13-16)28-15-27-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyLEFXPFWMGBYWKX-UHFFFAOYSA-N
XLogP3.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide (CID 1128080) is N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide?
The InChIKey is LEFXPFWMGBYWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-11-23(12-4-2)29(25,26)18-8-6-17(7-9-18)21(24)22-14-16-5-10-19-20(13-16)28-15-27-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide has a molecular weight of 418.52 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 1128080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).