N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine

C12H17NO4S — CID 64631127

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO4S/c1-9(7-18(2,14)15)13-6-10-3-4-11-12(5-10)17-8-16-11/h3-5,9,13H,6-8H2,1-2H3
InChIKeyOWSTZKJMTHFSIY-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine (PubChem CID 64631127) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
PubChem CID64631127
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO4S/c1-9(7-18(2,14)15)13-6-10-3-4-11-12(5-10)17-8-16-11/h3-5,9,13H,6-8H2,1-2H3
InChIKeyOWSTZKJMTHFSIY-UHFFFAOYSA-N
XLogP0.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylethanamine
CID 43767433
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine (CID 64631127) is N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine?
The InChIKey is OWSTZKJMTHFSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9(7-18(2,14)15)13-6-10-3-4-11-12(5-10)17-8-16-11/h3-5,9,13H,6-8H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine has a molecular weight of 271.34 g/mol, XLogP of 0.94, 5 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)-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64631127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).