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

C20H31FN2O4S — CID 67444850

IUPACN-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@H](N1CC[C@@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O)C(C)(C)C
InChIInChI=1S/C20H31FN2O4S/c1-15(19(2,3)4)23-14-12-20(27-18(23)24,11-6-13-22-28(5,25)26)16-7-9-17(21)10-8-16/h7-10,15,22H,6,11-14H2,1-5H3/t15-,20-/m0/s1
InChIKeyOXLXRELJTFTTCD-YWZLYKJASA-N
MW414.54 g/mol
LogP3.63
Rot. Bonds7

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

N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 67444850) has the molecular formula C20H31FN2O4S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID67444850
Molecular FormulaC20H31FN2O4S
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC NameN-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@H](N1CC[C@@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O)C(C)(C)C
InChIInChI=1S/C20H31FN2O4S/c1-15(19(2,3)4)23-14-12-20(27-18(23)24,11-6-13-22-28(5,25)26)16-7-9-17(21)10-8-16/h7-10,15,22H,6,11-14H2,1-5H3/t15-,20-/m0/s1
InChIKeyOXLXRELJTFTTCD-YWZLYKJASA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.63
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)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 67444850) is N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is C[C@H](N1CC[C@@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O)C(C)(C)C.
What is the InChIKey of N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is OXLXRELJTFTTCD-YWZLYKJASA-N. The full InChI is InChI=1S/C20H31FN2O4S/c1-15(19(2,3)4)23-14-12-20(27-18(23)24,11-6-13-22-28(5,25)26)16-7-9-17(21)10-8-16/h7-10,15,22H,6,11-14H2,1-5H3/t15-,20-/m0/s1.
What are the key properties of N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 414.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 67444850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).