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

C12H17NO4S — CID 64644872

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO4S/c1-13-5-2-8-18(14,15)10-3-4-11-12(9-10)17-7-6-16-11/h3-4,9,13H,2,5-8H2,1H3
InChIKeyDDAYOWUXAJEVJX-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.84
Rot. Bonds5

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine (PubChem CID 64644872) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
PubChem CID64644872
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO4S/c1-13-5-2-8-18(14,15)10-3-4-11-12(9-10)17-7-6-16-11/h3-4,9,13H,2,5-8H2,1H3
InChIKeyDDAYOWUXAJEVJX-UHFFFAOYSA-N
XLogP0.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)propan-1-amine
CID 64646666
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-N-methylethanamine
CID 116853389
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
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
4-(1,3-benzodioxol-5-ylsulfonyl)butan-1-amine
CID 28753441
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine
CID 117036428
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
CID 126828704
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine (CID 64644872) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine is CNCCCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine?
The InChIKey is DDAYOWUXAJEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-13-5-2-8-18(14,15)10-3-4-11-12(9-10)17-7-6-16-11/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine has a molecular weight of 271.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine is sourced from PubChem (CID 64644872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).