2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C24H36FNO4S — CID 58145410

IUPAC2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2F)CC1
InChIInChI=1S/C24H36FNO4S/c1-16(2)31(28,29)15-19-5-7-20(8-6-19)24(27)11-21-9-10-22(12-23(21)25)26-13-17(3)30-18(4)14-26/h9-10,12,16-20H,5-8,11,13-15H2,1-4H3/t17-,18+,19?,20?
InChIKeyIVNUSBDAFLVSJV-VCWRXUFXSA-N
MW453.62 g/mol
LogP4.18
Rot. Bonds7

About 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58145410) has the molecular formula C24H36FNO4S and a molecular weight of 453.62 g/mol. Its IUPAC name is 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58145410
Molecular FormulaC24H36FNO4S
Molecular Weight453.62 g/mol
Exact Mass453.23
IUPAC Name2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2F)CC1
InChIInChI=1S/C24H36FNO4S/c1-16(2)31(28,29)15-19-5-7-20(8-6-19)24(27)11-21-9-10-22(12-23(21)25)26-13-17(3)30-18(4)14-26/h9-10,12,16-20H,5-8,11,13-15H2,1-4H3/t17-,18+,19?,20?
InChIKeyIVNUSBDAFLVSJV-VCWRXUFXSA-N
XLogP4.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58144094
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608
(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546142
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
CID 58145791
5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]-2-phenylisoindole-1,3-dione;6-(7-tert-butylsulfonyl-2-oxoheptyl)chromen-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-phenylisoindole-1,3-dione;2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;6-(2-oxo-7-propan-2-ylsulfonylheptyl)chromen-2-one;6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-phenylisoindole-1,3-dione
CID 160686719
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144318
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
(1R)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-3-methyl-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 59582638

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58145410) is 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2F)CC1.
What is the InChIKey of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is IVNUSBDAFLVSJV-VCWRXUFXSA-N. The full InChI is InChI=1S/C24H36FNO4S/c1-16(2)31(28,29)15-19-5-7-20(8-6-19)24(27)11-21-9-10-22(12-23(21)25)26-13-17(3)30-18(4)14-26/h9-10,12,16-20H,5-8,11,13-15H2,1-4H3/t17-,18+,19?,20?.
What are the key properties of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 453.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).