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

C23H29FN2O4S — CID 66857230

IUPACN-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCc1ccc([C@H](C)N2CC[C@@](CCCNS(C)(=O)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C23H29FN2O4S/c1-17-5-7-19(8-6-17)18(2)26-16-14-23(30-22(26)27,13-4-15-25-31(3,28)29)20-9-11-21(24)12-10-20/h5-12,18,25H,4,13-16H2,1-3H3/t18-,23-/m0/s1
InChIKeyHAXCVMPRXORQLL-MBSDFSHPSA-N
MW448.56 g/mol
LogP4.26
Rot. Bonds8

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

N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 66857230) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID66857230
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC NameN-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCc1ccc([C@H](C)N2CC[C@@](CCCNS(C)(=O)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C23H29FN2O4S/c1-17-5-7-19(8-6-17)18(2)26-16-14-23(30-22(26)27,13-4-15-25-31(3,28)29)20-9-11-21(24)12-10-20/h5-12,18,25H,4,13-16H2,1-3H3/t18-,23-/m0/s1
InChIKeyHAXCVMPRXORQLL-MBSDFSHPSA-N
XLogP4.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 66857230) is N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is Cc1ccc([C@H](C)N2CC[C@@](CCCNS(C)(=O)=O)(c3ccc(F)cc3)OC2=O)cc1.
What is the InChIKey of N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is HAXCVMPRXORQLL-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-17-5-7-19(8-6-17)18(2)26-16-14-23(30-22(26)27,13-4-15-25-31(3,28)29)20-9-11-21(24)12-10-20/h5-12,18,25H,4,13-16H2,1-3H3/t18-,23-/m0/s1.
What are the key properties of N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 448.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 66857230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).