(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine
C118H125N11O17S3 — CID 157069275
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine
SMILESCS(=O)(=O)CCOc1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.CS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)c1.CS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)c1.c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cn1.c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cn1
InChIInChI=1S/2C25H26N2O4S.2C23H23N3O2.C22H27NO5S/c2*1-32(28,29)22-13-21(15-26-16-22)19-6-4-18(5-7-19)17-27-10-2-3-23(27)20-8-9-24-25(14-20)31-12-11-30-24;2*1-2-21(19-7-8-22-23(14-19)28-13-12-27-22)26(11-1)16-17-3-5-18(6-4-17)20-15-24-9-10-25-20;1-29(24,25)14-13-26-19-7-4-17(5-8-19)16-23-10-2-3-20(23)18-6-9-21-22(15-18)28-12-11-27-21/h2*4-9,13-16,23H,2-3,10-12,17H2,1H3;2*3-10,14-15,21H,1-2,11-13,16H2;4-9,15,20H,2-3,10-14,16H2,1H3/t2*23-;2*21-;20-/m10100/s1
InChIKeyACFUNMIKHQBXOO-NVOAHYQCSA-N
MW2065.56 g/mol
LogP20.24
Rot. Bonds25
About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine (PubChem CID 157069275) has the molecular formula C118H125N11O17S3 and a molecular weight of 2065.56 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine.
Molecular Properties
| Compound Name | (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine |
|---|---|
| PubChem CID | 157069275 |
| Molecular Formula | C118H125N11O17S3 |
| Molecular Weight | 2065.56 g/mol |
| Exact Mass | 2063.84 |
| IUPAC Name | (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine |
| SMILES | CS(=O)(=O)CCOc1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.CS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)c1.CS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)c1.c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cn1.c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cn1 |
| InChI | InChI=1S/2C25H26N2O4S.2C23H23N3O2.C22H27NO5S/c2*1-32(28,29)22-13-21(15-26-16-22)19-6-4-18(5-7-19)17-27-10-2-3-23(27)20-8-9-24-25(14-20)31-12-11-30-24;2*1-2-21(19-7-8-22-23(14-19)28-13-12-27-22)26(11-1)16-17-3-5-18(6-4-17)20-15-24-9-10-25-20;1-29(24,25)14-13-26-19-7-4-17(5-8-19)16-23-10-2-3-20(23)18-6-9-21-22(15-18)28-12-11-27-21/h2*4-9,13-16,23H,2-3,10-12,17H2,1H3;2*3-10,14-15,21H,1-2,11-13,16H2;4-9,15,20H,2-3,10-14,16H2,1H3/t2*23-;2*21-;20-/m10100/s1 |
| InChIKey | ACFUNMIKHQBXOO-NVOAHYQCSA-N |
| XLogP | 20.24 |
| TPSA | 297.49 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2065.56 |
| LogP ≤ 5 | 20.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine (CID 157069275) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine is CS(=O)(=O)CCOc1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.CS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)c1.CS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)c1.c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cn1.c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cn1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine?
The InChIKey is ACFUNMIKHQBXOO-NVOAHYQCSA-N. The full InChI is InChI=1S/2C25H26N2O4S.2C23H23N3O2.C22H27NO5S/c2*1-32(28,29)22-13-21(15-26-16-22)19-6-4-18(5-7-19)17-27-10-2-3-23(27)20-8-9-24-25(14-20)31-12-11-30-24;2*1-2-21(19-7-8-22-23(14-19)28-13-12-27-22)26(11-1)16-17-3-5-18(6-4-17)20-15-24-9-10-25-20;1-29(24,25)14-13-26-19-7-4-17(5-8-19)16-23-10-2-3-20(23)18-6-9-21-22(15-18)28-12-11-27-21/h2*4-9,13-16,23H,2-3,10-12,17H2,1H3;2*3-10,14-15,21H,1-2,11-13,16H2;4-9,15,20H,2-3,10-14,16H2,1H3/t2*23-;2*21-;20-/m10100/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine has a molecular weight of 2065.56 g/mol, XLogP of 20.24, 25 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[4-(2-methylsulfonylethoxy)phenyl]methyl]pyrrolidine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazine is sourced from PubChem (CID 157069275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157069275 — identifiers, structure, computed properties (public domain)
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