N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide

C22H27BrN2O4S — CID 66858593

IUPACN-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CCN(C)S(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C22H27BrN2O4S/c1-17(18-9-11-20(23)12-10-18)25-16-14-22(29-21(25)26,19-7-5-4-6-8-19)13-15-24(2)30(3,27)28/h4-12,17H,13-16H2,1-3H3/t17-,22?/m0/s1
InChIKeyXDQYNTJRCITSMF-LBOXEOMUSA-N
MW495.44 g/mol
LogP4.53
Rot. Bonds7

About N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 66858593) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID66858593
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC NameN-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CCN(C)S(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C22H27BrN2O4S/c1-17(18-9-11-20(23)12-10-18)25-16-14-22(29-21(25)26,19-7-5-4-6-8-19)13-15-24(2)30(3,27)28/h4-12,17H,13-16H2,1-3H3/t17-,22?/m0/s1
InChIKeyXDQYNTJRCITSMF-LBOXEOMUSA-N
XLogP4.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
CID 90711473
N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 66857888
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
CID 70933267
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601216
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
CID 70952824
N-[3-[3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 91603450
3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 66857258
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109313
(6R)-6-butyl-3-[(1S)-1-(4-ethenylphenyl)ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 58109579

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide (CID 66858593) is N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide is C[C@@H](c1ccc(Br)cc1)N1CCC(CCN(C)S(C)(=O)=O)(c2ccccc2)OC1=O.
What is the InChIKey of N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is XDQYNTJRCITSMF-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-17(18-9-11-20(23)12-10-18)25-16-14-22(29-21(25)26,19-7-5-4-6-8-19)13-15-24(2)30(3,27)28/h4-12,17H,13-16H2,1-3H3/t17-,22?/m0/s1.
What are the key properties of N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 495.44 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 66858593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).