4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile

C25H20F3NO3S — CID 52946391

About 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile

4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile (PubChem CID 52946391) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile
• PubChem CID: 52946391
• Molecular Formula: C25H20F3NO3S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.11
• IUPAC Name: 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile
• SMILES: C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2C2CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H20F3NO3S/c1-24(30,25(26,27)28)20-9-11-21(12-10-20)33(31,32)23-13-8-19(14-22(23)18-6-7-18)17-4-2-16(15-29)3-5-17/h2-5,8-14,18,30H,6-7H2,1H3/t24-/m0/s1
• InChIKey: ZHGJYPFTAUOXEU-DEOSSOPVSA-N
• XLogP: 5.71
• TPSA: 78.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?

The IUPAC name of 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile (CID 52946391) is 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile.

What is the SMILES notation for 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?

The canonical SMILES for 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile is C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2C2CC2)cc1)C(F)(F)F.

What is the InChIKey of 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?

The InChIKey is ZHGJYPFTAUOXEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-24(30,25(26,27)28)20-9-11-21(12-10-20)33(31,32)23-13-8-19(14-22(23)18-6-7-18)17-4-2-16(15-29)3-5-17/h2-5,8-14,18,30H,6-7H2,1H3/t24-/m0/s1.

What are the key properties of 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile?

4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile has a molecular weight of 471.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 52946391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).