2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

C19H24N2O6S — CID 169415696

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2COC[C@@H]1CN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C19H24N2O6S/c22-19(6-13-1-4-17-18(5-13)27-12-26-17)21-8-14-7-20(9-15(21)11-25-10-14)28(23,24)16-2-3-16/h1,4-5,14-16H,2-3,6-12H2/t14-,15-/m0/s1
InChIKeyQJYFIDHSYCWRQE-GJZGRUSLSA-N
MW408.48 g/mol
LogP0.61
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (PubChem CID 169415696) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
PubChem CID169415696
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2COC[C@@H]1CN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C19H24N2O6S/c22-19(6-13-1-4-17-18(5-13)27-12-26-17)21-8-14-7-20(9-15(21)11-25-10-14)28(23,24)16-2-3-16/h1,4-5,14-16H,2-3,6-12H2/t14-,15-/m0/s1
InChIKeyQJYFIDHSYCWRQE-GJZGRUSLSA-N
XLogP0.61
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165426440
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135111210
(3R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]morpholine-3-carboxylic acid
CID 125151737
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 98193895
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one
CID 172659838
2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone
CID 19034041
2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
CID 121190121

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (CID 169415696) is 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2COC[C@@H]1CN(S(=O)(=O)C1CC1)C2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The InChIKey is QJYFIDHSYCWRQE-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N2O6S/c22-19(6-13-1-4-17-18(5-13)27-12-26-17)21-8-14-7-20(9-15(21)11-25-10-14)28(23,24)16-2-3-16/h1,4-5,14-16H,2-3,6-12H2/t14-,15-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone has a molecular weight of 408.48 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is sourced from PubChem (CID 169415696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).