N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide

C21H26BrN3O5S — CID 46904241

About N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide

N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 46904241) has the molecular formula C21H26BrN3O5S and a molecular weight of 512.43 g/mol. Its IUPAC name is N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
• PubChem CID: 46904241
• Molecular Formula: C21H26BrN3O5S
• Molecular Weight: 512.43 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H26BrN3O5S/c1-14-11-25(15(2)13-26)21(27)18-9-16(22)10-23-20(18)30-19(14)12-24(3)31(28,29)17-7-5-4-6-8-17/h4-10,14-15,19,26H,11-13H2,1-3H3/t14-,15-,19+/m0/s1
• InChIKey: OYLJLJOQURIQKS-YZVOILCLSA-N
• XLogP: 2.38
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?

The IUPAC name of N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 46904241) is N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?

The InChIKey is OYLJLJOQURIQKS-YZVOILCLSA-N. The full InChI is InChI=1S/C21H26BrN3O5S/c1-14-11-25(15(2)13-26)21(27)18-9-16(22)10-23-20(18)30-19(14)12-24(3)31(28,29)17-7-5-4-6-8-17/h4-10,14-15,19,26H,11-13H2,1-3H3/t14-,15-,19+/m0/s1.

What are the key properties of N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?

N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 512.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46904241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).