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

C18H21NO5S — CID 11639156

IUPACN-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C18H21NO5S/c1-22-10-9-19-12-14-13-23-17-8-7-16(11-18(17)24-14)25(20,21)15-5-3-2-4-6-15/h2-8,11,14,19H,9-10,12-13H2,1H3
InChIKeyQVJHAGOVRCIPRS-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.90
Rot. Bonds7

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

N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine (PubChem CID 11639156) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine
PubChem CID11639156
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C18H21NO5S/c1-22-10-9-19-12-14-13-23-17-8-7-16(11-18(17)24-14)25(20,21)15-5-3-2-4-6-15/h2-8,11,14,19H,9-10,12-13H2,1H3
InChIKeyQVJHAGOVRCIPRS-UHFFFAOYSA-N
XLogP1.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
CID 59710916
N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 66900146
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-4-phenylphenoxy)ethanamine;hydrochloride
CID 11994670
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride
CID 11994668
5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide
CID 6976202
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 118028314
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461

Frequently Asked Questions

What is the IUPAC name of N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine (CID 11639156) is N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine is COCCNCC1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1.
What is the InChIKey of N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is QVJHAGOVRCIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-22-10-9-19-12-14-13-23-17-8-7-16(11-18(17)24-14)25(20,21)15-5-3-2-4-6-15/h2-8,11,14,19H,9-10,12-13H2,1H3.
What are the key properties of N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine?
N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 363.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 11639156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).