1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one

C24H38FNO4S — CID 58143839

IUPAC1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)c1F
InChIInChI=1S/C24H38FNO4S/c1-6-22-23(26-15-18(4)30-19(5)16-26)12-11-20(24(22)25)14-21(27)10-8-7-9-13-31(28,29)17(2)3/h11-12,17-19H,6-10,13-16H2,1-5H3/t18-,19+
InChIKeyONBWJVVIVPQBPX-KDURUIRLSA-N
MW455.64 g/mol
LogP4.50
Rot. Bonds11

About 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58143839) has the molecular formula C24H38FNO4S and a molecular weight of 455.64 g/mol. Its IUPAC name is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58143839
Molecular FormulaC24H38FNO4S
Molecular Weight455.64 g/mol
Exact Mass455.25
IUPAC Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)c1F
InChIInChI=1S/C24H38FNO4S/c1-6-22-23(26-15-18(4)30-19(5)16-26)12-11-20(24(22)25)14-21(27)10-8-7-9-13-31(28,29)17(2)3/h11-12,17-19H,6-10,13-16H2,1-5H3/t18-,19+
InChIKeyONBWJVVIVPQBPX-KDURUIRLSA-N
XLogP4.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.50
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

1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58144094
(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 157209639
(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546142
N-[4-(2,6-dimethylmorpholin-4-yl)-3-ethyl-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)benzamide
CID 20630073
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
CID 58144400
(2R,6S)-4-(4-ethyl-3-fluoro-2-methylphenyl)-2,6-dimethylmorpholine
CID 59546197
1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145233
(2R,6R)-2,6-dimethyl-4-[5-(7-propan-2-ylsulfonylheptyl)-2-pyridinyl]morpholine
CID 160858579
1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145511
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
CID 161233704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58143839) is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one is CCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)c1F.
What is the InChIKey of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is ONBWJVVIVPQBPX-KDURUIRLSA-N. The full InChI is InChI=1S/C24H38FNO4S/c1-6-22-23(26-15-18(4)30-19(5)16-26)12-11-20(24(22)25)14-21(27)10-8-7-9-13-31(28,29)17(2)3/h11-12,17-19H,6-10,13-16H2,1-5H3/t18-,19+.
What are the key properties of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 455.64 g/mol, XLogP of 4.50, 11 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]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58143839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).