(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole

C24H20F3NO3S — CID 166443801

IUPAC(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)C[C@@]2(c3ccccc3)CC(c3cccc(C(F)(F)F)c3)=NO2)cc1
InChIInChI=1S/C24H20F3NO3S/c1-17-10-12-21(13-11-17)32(29,30)16-23(19-7-3-2-4-8-19)15-22(28-31-23)18-6-5-9-20(14-18)24(25,26)27/h2-14H,15-16H2,1H3/t23-/m1/s1
InChIKeyPPAJTQPPRLFNSM-HSZRJFAPSA-N
MW459.49 g/mol
LogP5.51
Rot. Bonds5

About (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole

(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole (PubChem CID 166443801) has the molecular formula C24H20F3NO3S and a molecular weight of 459.49 g/mol. Its IUPAC name is (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole
PubChem CID166443801
Molecular FormulaC24H20F3NO3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)C[C@@]2(c3ccccc3)CC(c3cccc(C(F)(F)F)c3)=NO2)cc1
InChIInChI=1S/C24H20F3NO3S/c1-17-10-12-21(13-11-17)32(29,30)16-23(19-7-3-2-4-8-19)15-22(28-31-23)18-6-5-9-20(14-18)24(25,26)27/h2-14H,15-16H2,1H3/t23-/m1/s1
InChIKeyPPAJTQPPRLFNSM-HSZRJFAPSA-N
XLogP5.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The IUPAC name of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole (CID 166443801) is (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole.
What is the SMILES notation for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The canonical SMILES for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole is Cc1ccc(S(=O)(=O)C[C@@]2(c3ccccc3)CC(c3cccc(C(F)(F)F)c3)=NO2)cc1.
What is the InChIKey of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The InChIKey is PPAJTQPPRLFNSM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20F3NO3S/c1-17-10-12-21(13-11-17)32(29,30)16-23(19-7-3-2-4-8-19)15-22(28-31-23)18-6-5-9-20(14-18)24(25,26)27/h2-14H,15-16H2,1H3/t23-/m1/s1.
What are the key properties of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole has a molecular weight of 459.49 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyl-3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole is sourced from PubChem (CID 166443801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).