2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine

C17H19NO4S — CID 59710916

IUPAC2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
SMILESCNCC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C17H19NO4S/c1-18-10-9-13-12-21-16-8-7-15(11-17(16)22-13)23(19,20)14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyAYJPUPXKKDCMCG-CYBMUJFWSA-N
MW333.41 g/mol
LogP2.27
Rot. Bonds5

About 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine

2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine (PubChem CID 59710916) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
PubChem CID59710916
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
SMILESCNCC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C17H19NO4S/c1-18-10-9-13-12-21-16-8-7-15(11-17(16)22-13)23(19,20)14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyAYJPUPXKKDCMCG-CYBMUJFWSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine?
The IUPAC name of 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine (CID 59710916) is 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine is CNCC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1.
What is the InChIKey of 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine?
The InChIKey is AYJPUPXKKDCMCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-18-10-9-13-12-21-16-8-7-15(11-17(16)22-13)23(19,20)14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine?
2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine has a molecular weight of 333.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine is sourced from PubChem (CID 59710916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).