(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine

C22H36FNO3S — CID 59546142

IUPAC(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C22H36FNO3S/c1-17(2)28(25,26)13-9-7-5-6-8-10-20-11-12-21(14-22(20)23)24-15-18(3)27-19(4)16-24/h11-12,14,17-19H,5-10,13,15-16H2,1-4H3/t18-,19+
InChIKeyCBSBDPNCZRWQBL-KDURUIRLSA-N
MW413.60 g/mol
LogP4.76
Rot. Bonds10

About (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine

(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine (PubChem CID 59546142) has the molecular formula C22H36FNO3S and a molecular weight of 413.60 g/mol. Its IUPAC name is (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
PubChem CID59546142
Molecular FormulaC22H36FNO3S
Molecular Weight413.60 g/mol
Exact Mass413.24
IUPAC Name(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C22H36FNO3S/c1-17(2)28(25,26)13-9-7-5-6-8-10-20-11-12-21(14-22(20)23)24-15-18(3)27-19(4)16-24/h11-12,14,17-19H,5-10,13,15-16H2,1-4H3/t18-,19+
InChIKeyCBSBDPNCZRWQBL-KDURUIRLSA-N
XLogP4.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 157209639
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
(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
(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
CID 161233704
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143839
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
(1R)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-3-methyl-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 59582638
2-[2-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanamine
CID 114064893

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine (CID 59546142) is (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine is CC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F.
What is the InChIKey of (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The InChIKey is CBSBDPNCZRWQBL-KDURUIRLSA-N. The full InChI is InChI=1S/C22H36FNO3S/c1-17(2)28(25,26)13-9-7-5-6-8-10-20-11-12-21(14-22(20)23)24-15-18(3)27-19(4)16-24/h11-12,14,17-19H,5-10,13,15-16H2,1-4H3/t18-,19+.
What are the key properties of (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine has a molecular weight of 413.60 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 59546142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).