N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide

C28H36N2O5S — CID 70664410

IUPACN-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(C#CC(C)(C)NS(C)(=O)=O)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H36N2O5S/c1-21(23-14-12-22(13-15-23)16-17-26(2,3)29-36(6,33)34)30-19-18-28(35-25(30)31,20-27(4,5)32)24-10-8-7-9-11-24/h7-15,21,29,32H,18-20H2,1-6H3/t21-,28?/m0/s1
InChIKeyGTWQBMDFHSSMCE-QDLLFRBVSA-N
MW512.67 g/mol
LogP4.33
Rot. Bonds7

About N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide

N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide (PubChem CID 70664410) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide
PubChem CID70664410
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC NameN-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(C#CC(C)(C)NS(C)(=O)=O)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H36N2O5S/c1-21(23-14-12-22(13-15-23)16-17-26(2,3)29-36(6,33)34)30-19-18-28(35-25(30)31,20-27(4,5)32)24-10-8-7-9-11-24/h7-15,21,29,32H,18-20H2,1-6H3/t21-,28?/m0/s1
InChIKeyGTWQBMDFHSSMCE-QDLLFRBVSA-N
XLogP4.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide (CID 70664410) is N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide is C[C@@H](c1ccc(C#CC(C)(C)NS(C)(=O)=O)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide?
The InChIKey is GTWQBMDFHSSMCE-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-21(23-14-12-22(13-15-23)16-17-26(2,3)29-36(6,33)34)30-19-18-28(35-25(30)31,20-27(4,5)32)24-10-8-7-9-11-24/h7-15,21,29,32H,18-20H2,1-6H3/t21-,28?/m0/s1.
What are the key properties of N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide?
N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide has a molecular weight of 512.67 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-methylbut-3-yn-2-yl]methanesulfonamide is sourced from PubChem (CID 70664410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).