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

C27H27F3N2O4S — CID 53473324

IUPACN-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27F3N2O4S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(36-26(32)33,13-15-31-37(2,34)35)21-7-9-22(28)10-8-21/h3-12,17-18,31H,13-16H2,1-2H3/t18-,27+/m0/s1
InChIKeyRGMQKUNJMKQDMC-XRHLQHRESA-N
MW532.58 g/mol
LogP5.51
Rot. Bonds8

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

N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide (PubChem CID 53473324) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
PubChem CID53473324
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC NameN-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27F3N2O4S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(36-26(32)33,13-15-31-37(2,34)35)21-7-9-22(28)10-8-21/h3-12,17-18,31H,13-16H2,1-2H3/t18-,27+/m0/s1
InChIKeyRGMQKUNJMKQDMC-XRHLQHRESA-N
XLogP5.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide (CID 53473324) is N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
The InChIKey is RGMQKUNJMKQDMC-XRHLQHRESA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(36-26(32)33,13-15-31-37(2,34)35)21-7-9-22(28)10-8-21/h3-12,17-18,31H,13-16H2,1-2H3/t18-,27+/m0/s1.
What are the key properties of N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide has a molecular weight of 532.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 53473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).