1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one

C22H34FNO4S — CID 58144094

IUPAC1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C22H34FNO4S/c1-16(2)29(26,27)11-7-5-6-8-21(25)12-19-9-10-20(13-22(19)23)24-14-17(3)28-18(4)15-24/h9-10,13,16-18H,5-8,11-12,14-15H2,1-4H3/t17-,18+
InChIKeyYDTDQYARBGJAHA-HDICACEKSA-N
MW427.58 g/mol
LogP3.93
Rot. Bonds10

About 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58144094) has the molecular formula C22H34FNO4S and a molecular weight of 427.58 g/mol. Its IUPAC name is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58144094
Molecular FormulaC22H34FNO4S
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C22H34FNO4S/c1-16(2)29(26,27)11-7-5-6-8-21(25)12-19-9-10-20(13-22(19)23)24-14-17(3)28-18(4)15-24/h9-10,13,16-18H,5-8,11-12,14-15H2,1-4H3/t17-,18+
InChIKeyYDTDQYARBGJAHA-HDICACEKSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546142
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143839
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
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
(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 157209639
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145233
7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
CID 58144400
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
(2R,6R)-2,6-dimethyl-4-[5-(7-propan-2-ylsulfonylheptyl)-2-pyridinyl]morpholine
CID 160858579
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58144094) is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F.
What is the InChIKey of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is YDTDQYARBGJAHA-HDICACEKSA-N. The full InChI is InChI=1S/C22H34FNO4S/c1-16(2)29(26,27)11-7-5-6-8-21(25)12-19-9-10-20(13-22(19)23)24-14-17(3)28-18(4)15-24/h9-10,13,16-18H,5-8,11-12,14-15H2,1-4H3/t17-,18+.
What are the key properties of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 427.58 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58144094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).