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

C17H25NO5S — CID 31836506

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO5S/c1-2-3-4-5-9-18-17(19)8-12-24(20,21)14-6-7-15-16(13-14)23-11-10-22-15/h6-7,13H,2-5,8-12H2,1H3,(H,18,19)
InChIKeyBTJFQPARBPNZON-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.32
Rot. Bonds9

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide (PubChem CID 31836506) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
PubChem CID31836506
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO5S/c1-2-3-4-5-9-18-17(19)8-12-24(20,21)14-6-7-15-16(13-14)23-11-10-22-15/h6-7,13H,2-5,8-12H2,1H3,(H,18,19)
InChIKeyBTJFQPARBPNZON-UHFFFAOYSA-N
XLogP2.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.32
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-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 35327498
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
CID 119203766
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-phenylpropanamide
CID 43000811
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033
[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 34320492

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide (CID 31836506) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide is CCCCCCNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide?
The InChIKey is BTJFQPARBPNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-2-3-4-5-9-18-17(19)8-12-24(20,21)14-6-7-15-16(13-14)23-11-10-22-15/h6-7,13H,2-5,8-12H2,1H3,(H,18,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide has a molecular weight of 355.46 g/mol, XLogP of 2.32, 9 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-hexylpropanamide is sourced from PubChem (CID 31836506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).