4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile

C24H23F5N4OS2 — CID 178183115

IUPAC4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile
SMILES[H]N=S(=O)(c1ccc(-c2ccc(C#N)cc2)cc1)N1CCC(Nc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C24H23F5N4OS2/c25-36(26,27,28,29)24-11-7-21(8-12-24)32-22-13-15-33(16-14-22)35(31,34)23-9-5-20(6-10-23)19-3-1-18(17-30)2-4-19/h1-12,22,31-32H,13-16H2
InChIKeyVLYBIMBHGQEVES-UHFFFAOYSA-N
MW542.60 g/mol
LogP7.78
Rot. Bonds6

About 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile

4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile (PubChem CID 178183115) has the molecular formula C24H23F5N4OS2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile
PubChem CID178183115
Molecular FormulaC24H23F5N4OS2
Molecular Weight542.60 g/mol
Exact Mass542.12
IUPAC Name4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile
SMILES[H]N=S(=O)(c1ccc(-c2ccc(C#N)cc2)cc1)N1CCC(Nc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C24H23F5N4OS2/c25-36(26,27,28,29)24-11-7-21(8-12-24)32-22-13-15-33(16-14-22)35(31,34)23-9-5-20(6-10-23)19-3-1-18(17-30)2-4-19/h1-12,22,31-32H,13-16H2
InChIKeyVLYBIMBHGQEVES-UHFFFAOYSA-N
XLogP7.78
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile (CID 178183115) is 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile is [H]N=S(=O)(c1ccc(-c2ccc(C#N)cc2)cc1)N1CCC(Nc2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile?
The InChIKey is VLYBIMBHGQEVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4OS2/c25-36(26,27,28,29)24-11-7-21(8-12-24)32-22-13-15-33(16-14-22)35(31,34)23-9-5-20(6-10-23)19-3-1-18(17-30)2-4-19/h1-12,22,31-32H,13-16H2.
What are the key properties of 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile?
4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile has a molecular weight of 542.60 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile is sourced from PubChem (CID 178183115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).