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

C19H29FN2O4S — CID 42642287

IUPACN-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
SMILESC[C@H](N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O)C(C)(C)C
InChIInChI=1S/C19H29FN2O4S/c1-14(18(2,3)4)22-13-11-19(26-17(22)23,10-12-21-27(5,24)25)15-6-8-16(20)9-7-15/h6-9,14,21H,10-13H2,1-5H3/t14-,19+/m0/s1
InChIKeyWBWXNEVGCSUZSY-IFXJQAMLSA-N
MW400.52 g/mol
LogP3.24
Rot. Bonds6

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

N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide (PubChem CID 42642287) has the molecular formula C19H29FN2O4S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
PubChem CID42642287
Molecular FormulaC19H29FN2O4S
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC NameN-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide
SMILESC[C@H](N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O)C(C)(C)C
InChIInChI=1S/C19H29FN2O4S/c1-14(18(2,3)4)22-13-11-19(26-17(22)23,10-12-21-27(5,24)25)15-6-8-16(20)9-7-15/h6-9,14,21H,10-13H2,1-5H3/t14-,19+/m0/s1
InChIKeyWBWXNEVGCSUZSY-IFXJQAMLSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.24
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-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide (CID 42642287) is N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide is C[C@H](N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O)C(C)(C)C.
What is the InChIKey of N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
The InChIKey is WBWXNEVGCSUZSY-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H29FN2O4S/c1-14(18(2,3)4)22-13-11-19(26-17(22)23,10-12-21-27(5,24)25)15-6-8-16(20)9-7-15/h6-9,14,21H,10-13H2,1-5H3/t14-,19+/m0/s1.
What are the key properties of N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide?
N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide has a molecular weight of 400.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6S)-3-[(2S)-3,3-dimethylbutan-2-yl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 42642287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).