3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide

C20H24N2O5S — CID 72850656

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)CCNC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O5S/c1-22(2)28(24,25)11-10-21-20(23)13-17(15-6-4-3-5-7-15)16-8-9-18-19(12-16)27-14-26-18/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,21,23)
InChIKeyKFXIZQVVFFLTDX-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.94
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide (PubChem CID 72850656) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
PubChem CID72850656
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
SMILESCN(C)S(=O)(=O)CCNC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O5S/c1-22(2)28(24,25)11-10-21-20(23)13-17(15-6-4-3-5-7-15)16-8-9-18-19(12-16)27-14-26-18/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,21,23)
InChIKeyKFXIZQVVFFLTDX-UHFFFAOYSA-N
XLogP1.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[2-(dimethylsulfamoyl)ethyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 99929803
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
N-[2-(dimethylsulfamoyl)ethyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 72856052
3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 45226577
3-(1,3-benzodioxol-5-yl)-N-[2-(furan-2-yl)ethyl]-3-phenylpropanamide
CID 45240746
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide
CID 75657869
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 45237619
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 72848588
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 45183521

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide (CID 72850656) is 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide is CN(C)S(=O)(=O)CCNC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide?
The InChIKey is KFXIZQVVFFLTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-22(2)28(24,25)11-10-21-20(23)13-17(15-6-4-3-5-7-15)16-8-9-18-19(12-16)27-14-26-18/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,21,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide has a molecular weight of 404.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 72850656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).