[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone

C19H24N2O6S — CID 98159340

IUPAC[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1[C@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1
InChIInChI=1S/C19H24N2O6S/c22-19(20-5-7-25-8-6-20)18-13-1-2-14(11-13)21(18)28(23,24)15-3-4-16-17(12-15)27-10-9-26-16/h3-4,12-14,18H,1-2,5-11H2/t13-,14-,18+/m0/s1
InChIKeyYMMORSMLRUHIMQ-SUNYJGFJSA-N
MW408.48 g/mol
LogP0.86
Rot. Bonds3

About [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone

[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone (PubChem CID 98159340) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone
PubChem CID98159340
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1[C@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1
InChIInChI=1S/C19H24N2O6S/c22-19(20-5-7-25-8-6-20)18-13-1-2-14(11-13)21(18)28(23,24)15-3-4-16-17(12-15)27-10-9-26-16/h3-4,12-14,18H,1-2,5-11H2/t13-,14-,18+/m0/s1
InChIKeyYMMORSMLRUHIMQ-SUNYJGFJSA-N
XLogP0.86
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86809334
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
1-cycloheptyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 43816542
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
CID 20945012
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone (CID 98159340) is [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone is O=C([C@H]1[C@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1.
What is the InChIKey of [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone?
The InChIKey is YMMORSMLRUHIMQ-SUNYJGFJSA-N. The full InChI is InChI=1S/C19H24N2O6S/c22-19(20-5-7-25-8-6-20)18-13-1-2-14(11-13)21(18)28(23,24)15-3-4-16-17(12-15)27-10-9-26-16/h3-4,12-14,18H,1-2,5-11H2/t13-,14-,18+/m0/s1.
What are the key properties of [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone?
[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone has a molecular weight of 408.48 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 98159340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).