1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine

C11H15NO4S — CID 117396524

IUPAC1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
SMILESCC(N)Cc1ccc2c(c1S(C)(=O)=O)OCO2
InChIInChI=1S/C11H15NO4S/c1-7(12)5-8-3-4-9-10(16-6-15-9)11(8)17(2,13)14/h3-4,7H,5-6,12H2,1-2H3
InChIKeyYSLAPJPKZZERSI-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.71
Rot. Bonds3

About 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine

1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine (PubChem CID 117396524) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
PubChem CID117396524
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
SMILESCC(N)Cc1ccc2c(c1S(C)(=O)=O)OCO2
InChIInChI=1S/C11H15NO4S/c1-7(12)5-8-3-4-9-10(16-6-15-9)11(8)17(2,13)14/h3-4,7H,5-6,12H2,1-2H3
InChIKeyYSLAPJPKZZERSI-UHFFFAOYSA-N
XLogP0.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
CID 117431271
(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117359951
1-(4-propyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 22214795
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296424
2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503
1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117497687
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922
4-(4-methylsulfonyl-1,3-benzodioxol-5-yl)-1,2-oxazol-5-amine
CID 117453434
N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117431248
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole
CID 139495064

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine?
The IUPAC name of 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine (CID 117396524) is 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine.
What is the SMILES notation for 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine?
The canonical SMILES for 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine is CC(N)Cc1ccc2c(c1S(C)(=O)=O)OCO2.
What is the InChIKey of 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine?
The InChIKey is YSLAPJPKZZERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7(12)5-8-3-4-9-10(16-6-15-9)11(8)17(2,13)14/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine?
1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine has a molecular weight of 257.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine is sourced from PubChem (CID 117396524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).