N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C11H15NO4S — CID 66900146

IUPACN-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCNC[C@H]1COc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C11H15NO4S/c1-12-6-8-7-15-10-4-3-9(17(2,13)14)5-11(10)16-8/h3-5,8,12H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyWSUXMRJVCYPXQL-QMMMGPOBSA-N
MW257.31 g/mol
LogP0.45
Rot. Bonds3

About N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 66900146) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID66900146
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC NameN-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCNC[C@H]1COc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C11H15NO4S/c1-12-6-8-7-15-10-4-3-9(17(2,13)14)5-11(10)16-8/h3-5,8,12H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyWSUXMRJVCYPXQL-QMMMGPOBSA-N
XLogP0.45
TPSA64.63 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 ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 118028314
2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
CID 59710916
N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine
CID 11639156
(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate
CID 90273355
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
CID 45237200
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 66900146) is N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is CNC[C@H]1COc2ccc(S(C)(=O)=O)cc2O1.
What is the InChIKey of N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is WSUXMRJVCYPXQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-12-6-8-7-15-10-4-3-9(17(2,13)14)5-11(10)16-8/h3-5,8,12H,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 257.31 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 66900146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).