3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine

C14H21NO5S — CID 64646666

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO5S/c1-18-7-6-15-5-2-10-21(16,17)12-3-4-13-14(11-12)20-9-8-19-13/h3-4,11,15H,2,5-10H2,1H3
InChIKeyIRAAAFDTMPTELQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.86
Rot. Bonds8

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 64646666) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine
PubChem CID64646666
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO5S/c1-18-7-6-15-5-2-10-21(16,17)12-3-4-13-14(11-12)20-9-8-19-13/h3-4,11,15H,2,5-10H2,1H3
InChIKeyIRAAAFDTMPTELQ-UHFFFAOYSA-N
XLogP0.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.86
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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)pentan-1-amine
CID 65300712
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
N-[2-(2-methoxyethylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 83038916
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647460
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115698833
N-(2-methoxyethoxy)-1,3-benzodioxole-5-sulfonamide
CID 110642725

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine (CID 64646666) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is IRAAAFDTMPTELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-18-7-6-15-5-2-10-21(16,17)12-3-4-13-14(11-12)20-9-8-19-13/h3-4,11,15H,2,5-10H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 315.39 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 64646666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).