2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane

C120H128N18O17S5 — CID 162022270

About 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane

2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 162022270) has the molecular formula C120H128N18O17S5 and a molecular weight of 2254.79 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 162022270
• Molecular Formula: C120H128N18O17S5
• Molecular Weight: 2254.79 g/mol
• Exact Mass: 2252.83
• IUPAC Name: 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
• SMILES: CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.[H]N=[S@@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.[H]N=[S@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.[H]N=[S@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1
• InChI: InChI=1S/3C24H26N4O3S.2C24H25N3O4S/c3*1-32(25,29)20-14-26-24(27-15-20)18-6-4-17(5-7-18)16-28-10-2-3-21(28)19-8-9-22-23(13-19)31-12-11-30-22;2*1-32(28,29)20-14-25-24(26-15-20)18-6-4-17(5-7-18)16-27-10-2-3-21(27)19-8-9-22-23(13-19)31-12-11-30-22/h3*4-9,13-15,21,25H,2-3,10-12,16H2,1H3;2*4-9,13-15,21H,2-3,10-12,16H2,1H3/t21-,32+;2*21-,32-;2*21-/m01010/s1
• InChIKey: YUXADNUKMILIQY-NNHKZHMTSA-N
• XLogP: 20.17
• TPSA: 428.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2254.79
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (CID 162022270) is 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.[H]N=[S@@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.[H]N=[S@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.[H]N=[S@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.

What is the InChIKey of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is YUXADNUKMILIQY-NNHKZHMTSA-N. The full InChI is InChI=1S/3C24H26N4O3S.2C24H25N3O4S/c3*1-32(25,29)20-14-26-24(27-15-20)18-6-4-17(5-7-18)16-28-10-2-3-21(28)19-8-9-22-23(13-19)31-12-11-30-22;2*1-32(28,29)20-14-25-24(26-15-20)18-6-4-17(5-7-18)16-27-10-2-3-21(27)19-8-9-22-23(13-19)31-12-11-30-22/h3*4-9,13-15,21,25H,2-3,10-12,16H2,1H3;2*4-9,13-15,21H,2-3,10-12,16H2,1H3/t21-,32+;2*21-,32-;2*21-/m01010/s1.

What are the key properties of 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?

2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 2254.79 g/mol, XLogP of 20.17, 25 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 162022270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).