N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide

C21H26N2O5S — CID 1090606

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-8-4-15(5-9-17)7-11-20(24)22-13-16-6-10-18-19(12-16)28-14-27-18/h4-6,8-10,12,23H,7,11,13-14H2,1-3H3,(H,22,24)
InChIKeyMGMALSHSPSMXPF-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.74
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide (PubChem CID 1090606) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide
PubChem CID1090606
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-8-4-15(5-9-17)7-11-20(24)22-13-16-6-10-18-19(12-16)28-14-27-18/h4-6,8-10,12,23H,7,11,13-14H2,1-3H3,(H,22,24)
InChIKeyMGMALSHSPSMXPF-UHFFFAOYSA-N
XLogP2.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide (CID 1090606) is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide is CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide?
The InChIKey is MGMALSHSPSMXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-8-4-15(5-9-17)7-11-20(24)22-13-16-6-10-18-19(12-16)28-14-27-18/h4-6,8-10,12,23H,7,11,13-14H2,1-3H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 1090606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).