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

C27H36FN3O4S — CID 54626146

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

(2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54626146) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-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)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54626146
• Molecular Formula: C27H36FN3O4S
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.24
• IUPAC Name: (2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-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)Cc1ccccc1F
• InChI: InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21-,26-/m0/s1
• InChIKey: FMAAXSCNYRSPNB-WOVHNISZSA-N
• XLogP: 2.64
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-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)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54626146) is (2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-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)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-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)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-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)Cc1ccccc1F.

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

The InChIKey is FMAAXSCNYRSPNB-WOVHNISZSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21-,26-/m0/s1.

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

(2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 517.67 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54626146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).