4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine

C17H22F3NO4S — CID 90105403

IUPAC4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO4S/c1-24-13-3-4-14(11-13)26(22,23)16-5-2-12(10-15(16)17(18,19)20)21-6-8-25-9-7-21/h2,5,10,13-14H,3-4,6-9,11H2,1H3/t13-,14-/m0/s1
InChIKeyLQSUVMLXANEOES-KBPBESRZSA-N
MW393.43 g/mol
LogP2.88
Rot. Bonds4

About 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine

4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine (PubChem CID 90105403) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine
PubChem CID90105403
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Name4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO4S/c1-24-13-3-4-14(11-13)26(22,23)16-5-2-12(10-15(16)17(18,19)20)21-6-8-25-9-7-21/h2,5,10,13-14H,3-4,6-9,11H2,1H3/t13-,14-/m0/s1
InChIKeyLQSUVMLXANEOES-KBPBESRZSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine (CID 90105403) is 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine is CO[C@H]1CC[C@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine?
The InChIKey is LQSUVMLXANEOES-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-24-13-3-4-14(11-13)26(22,23)16-5-2-12(10-15(16)17(18,19)20)21-6-8-25-9-7-21/h2,5,10,13-14H,3-4,6-9,11H2,1H3/t13-,14-/m0/s1.
What are the key properties of 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine?
4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine has a molecular weight of 393.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 90105403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).