(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C28H37N3O6S — CID 54625295

About (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54625295) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54625295
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27-/m0/s1
• InChIKey: OJORFHMACFRWQB-IZVMNLJQSA-N
• XLogP: 2.23
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54625295) is (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The InChIKey is OJORFHMACFRWQB-IZVMNLJQSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27-/m0/s1.

What are the key properties of (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 543.69 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54625295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).