3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one

C20H20F3NO4S — CID 95366946

IUPAC3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-28-18)19(25)10-13-29(26,27)17-4-2-1-3-5-17/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyYQADORHZRVWVIS-SFHVURJKSA-N
MW427.44 g/mol
LogP3.47
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one

3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one (PubChem CID 95366946) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
PubChem CID95366946
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-28-18)19(25)10-13-29(26,27)17-4-2-1-3-5-17/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyYQADORHZRVWVIS-SFHVURJKSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one (CID 95366946) is 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The InChIKey is YQADORHZRVWVIS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-28-18)19(25)10-13-29(26,27)17-4-2-1-3-5-17/h1-9,18H,10-14H2/t18-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one has a molecular weight of 427.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 95366946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).