(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

C18H24N2O4S — CID 133127753

IUPAC(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCS(=O)(=O)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H24N2O4S/c1-2-25(21,22)20-10-14(13-3-4-15-16(9-13)24-11-23-15)18-17(20)12-5-7-19(18)8-6-12/h3-4,9,12,14,17-18H,2,5-8,10-11H2,1H3/t14-,17+,18+/m1/s1
InChIKeyRRHGMDHDCVYHJR-JLSDUUJJSA-N
MW364.47 g/mol
LogP1.63
Rot. Bonds3

About (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133127753) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133127753
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCCS(=O)(=O)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H24N2O4S/c1-2-25(21,22)20-10-14(13-3-4-15-16(9-13)24-11-23-15)18-17(20)12-5-7-19(18)8-6-12/h3-4,9,12,14,17-18H,2,5-8,10-11H2,1H3/t14-,17+,18+/m1/s1
InChIKeyRRHGMDHDCVYHJR-JLSDUUJJSA-N
XLogP1.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid
CID 56906162
(2R,3S,6R)-3-(3,5-difluorophenyl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72939892
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133110421
1-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133133069
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56882111
2,2-dimethylpropyl (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 133114024
N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 133123249
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72905876
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 133132797

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133127753) is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is CCS(=O)(=O)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is RRHGMDHDCVYHJR-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-2-25(21,22)20-10-14(13-3-4-15-16(9-13)24-11-23-15)18-17(20)12-5-7-19(18)8-6-12/h3-4,9,12,14,17-18H,2,5-8,10-11H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 364.47 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133127753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).