1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine

C18H25NO6S2 — CID 90084797

IUPAC1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine
SMILESC=C(CN(CC(=C)S(C)(=O)=O)C(C)Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C18H25NO6S2/c1-13(8-16-6-7-17-18(9-16)25-12-24-17)19(10-14(2)26(4,20)21)11-15(3)27(5,22)23/h6-7,9,13H,2-3,8,10-12H2,1,4-5H3
InChIKeyQFTKINXIKKNPPH-UHFFFAOYSA-N
MW415.53 g/mol
LogP1.76
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine

1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine (PubChem CID 90084797) has the molecular formula C18H25NO6S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine
PubChem CID90084797
Molecular FormulaC18H25NO6S2
Molecular Weight415.53 g/mol
Exact Mass415.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine
SMILESC=C(CN(CC(=C)S(C)(=O)=O)C(C)Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C18H25NO6S2/c1-13(8-16-6-7-17-18(9-16)25-12-24-17)19(10-14(2)26(4,20)21)11-15(3)27(5,22)23/h6-7,9,13H,2-3,8,10-12H2,1,4-5H3
InChIKeyQFTKINXIKKNPPH-UHFFFAOYSA-N
XLogP1.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
1-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrochloride
CID 69144308
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine (CID 90084797) is 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine is C=C(CN(CC(=C)S(C)(=O)=O)C(C)Cc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine?
The InChIKey is QFTKINXIKKNPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S2/c1-13(8-16-6-7-17-18(9-16)25-12-24-17)19(10-14(2)26(4,20)21)11-15(3)27(5,22)23/h6-7,9,13H,2-3,8,10-12H2,1,4-5H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine?
1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine has a molecular weight of 415.53 g/mol, XLogP of 1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N,N-bis(2-methylsulfonylprop-2-enyl)propan-2-amine is sourced from PubChem (CID 90084797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).