5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine

C26H26F3NO3S — CID 164679585

IUPAC5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine
SMILESCc1ccc(S(=O)(=O)N2CC(CC(F)(F)F)(c3ccccc3)OCC2Cc2ccccc2)cc1
InChIInChI=1S/C26H26F3NO3S/c1-20-12-14-24(15-13-20)34(31,32)30-19-25(18-26(27,28)29,22-10-6-3-7-11-22)33-17-23(30)16-21-8-4-2-5-9-21/h2-15,23H,16-19H2,1H3
InChIKeyKGULJLVSBVDUFF-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.48
Rot. Bonds6

About 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine

5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine (PubChem CID 164679585) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine.

Molecular Properties

Compound Name5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine
PubChem CID164679585
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine
SMILESCc1ccc(S(=O)(=O)N2CC(CC(F)(F)F)(c3ccccc3)OCC2Cc2ccccc2)cc1
InChIInChI=1S/C26H26F3NO3S/c1-20-12-14-24(15-13-20)34(31,32)30-19-25(18-26(27,28)29,22-10-6-3-7-11-22)33-17-23(30)16-21-8-4-2-5-9-21/h2-15,23H,16-19H2,1H3
InChIKeyKGULJLVSBVDUFF-UHFFFAOYSA-N
XLogP5.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine?
The IUPAC name of 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine (CID 164679585) is 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine.
What is the SMILES notation for 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine?
The canonical SMILES for 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine is Cc1ccc(S(=O)(=O)N2CC(CC(F)(F)F)(c3ccccc3)OCC2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine?
The InChIKey is KGULJLVSBVDUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-20-12-14-24(15-13-20)34(31,32)30-19-25(18-26(27,28)29,22-10-6-3-7-11-22)33-17-23(30)16-21-8-4-2-5-9-21/h2-15,23H,16-19H2,1H3.
What are the key properties of 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine?
5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine has a molecular weight of 489.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine is sourced from PubChem (CID 164679585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).