N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide

C24H30BrFN2O4S — CID 66856764

IUPACN-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@@](CC(C)(C)CNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C24H30BrFN2O4S/c1-17(18-5-9-20(25)10-6-18)28-14-13-24(32-22(28)29,19-7-11-21(26)12-8-19)15-23(2,3)16-27-33(4,30)31/h5-12,17,27H,13-16H2,1-4H3/t17-,24+/m0/s1
InChIKeyHKMYJFGBIZNSNP-BXKMTCNYSA-N
MW541.48 g/mol
LogP5.35
Rot. Bonds8

About N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide

N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide (PubChem CID 66856764) has the molecular formula C24H30BrFN2O4S and a molecular weight of 541.48 g/mol. Its IUPAC name is N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide
PubChem CID66856764
Molecular FormulaC24H30BrFN2O4S
Molecular Weight541.48 g/mol
Exact Mass540.11
IUPAC NameN-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@@](CC(C)(C)CNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C24H30BrFN2O4S/c1-17(18-5-9-20(25)10-6-18)28-14-13-24(32-22(28)29,19-7-11-21(26)12-8-19)15-23(2,3)16-27-33(4,30)31/h5-12,17,27H,13-16H2,1-4H3/t17-,24+/m0/s1
InChIKeyHKMYJFGBIZNSNP-BXKMTCNYSA-N
XLogP5.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide with MolForge

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Related Compounds

3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide
CID 66857300
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109313
3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile
CID 66735767
N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 66856319
N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 91603450
N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
CID 42642287
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile;3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158237122
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 67444850
3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
CID 66856705

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide?
The IUPAC name of N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide (CID 66856764) is N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide is C[C@@H](c1ccc(Br)cc1)N1CC[C@@](CC(C)(C)CNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide?
The InChIKey is HKMYJFGBIZNSNP-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H30BrFN2O4S/c1-17(18-5-9-20(25)10-6-18)28-14-13-24(32-22(28)29,19-7-11-21(26)12-8-19)15-23(2,3)16-27-33(4,30)31/h5-12,17,27H,13-16H2,1-4H3/t17-,24+/m0/s1.
What are the key properties of N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide?
N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide has a molecular weight of 541.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide is sourced from PubChem (CID 66856764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).