N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide

C13H20N2O4S — CID 47395008

IUPACN-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O4S/c1-15(7-3-6-14-20(2,16)17)9-11-4-5-12-13(8-11)19-10-18-12/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyBCFKKFDUVMAPEE-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.79
Rot. Bonds7

About N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide

N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide (PubChem CID 47395008) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide
PubChem CID47395008
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O4S/c1-15(7-3-6-14-20(2,16)17)9-11-4-5-12-13(8-11)19-10-18-12/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyBCFKKFDUVMAPEE-UHFFFAOYSA-N
XLogP0.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
CID 115202020
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
3-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 34549500
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
CID 113067211
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide (CID 47395008) is N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide is CN(CCCNS(C)(=O)=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide?
The InChIKey is BCFKKFDUVMAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-15(7-3-6-14-20(2,16)17)9-11-4-5-12-13(8-11)19-10-18-12/h4-5,8,14H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide?
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 47395008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).