4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide

C24H17FN4O2S2 — CID 70271841

IUPAC4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
SMILESN#Cc1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)nc1SCc1cccnc1
InChIInChI=1S/C24H17FN4O2S2/c25-20-7-3-18(4-8-20)23-22(17-5-9-21(10-6-17)33(27,30)31)12-19(13-26)24(29-23)32-15-16-2-1-11-28-14-16/h1-12,14H,15H2,(H2,27,30,31)
InChIKeyQTJUGRBIQOFSFH-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.76
Rot. Bonds6

About 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide

4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 70271841) has the molecular formula C24H17FN4O2S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
PubChem CID70271841
Molecular FormulaC24H17FN4O2S2
Molecular Weight476.56 g/mol
Exact Mass476.08
IUPAC Name4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
SMILESN#Cc1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)nc1SCc1cccnc1
InChIInChI=1S/C24H17FN4O2S2/c25-20-7-3-18(4-8-20)23-22(17-5-9-21(10-6-17)33(27,30)31)12-19(13-26)24(29-23)32-15-16-2-1-11-28-14-16/h1-12,14H,15H2,(H2,27,30,31)
InChIKeyQTJUGRBIQOFSFH-UHFFFAOYSA-N
XLogP4.76
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide (CID 70271841) is 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide is N#Cc1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)nc1SCc1cccnc1.
What is the InChIKey of 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is QTJUGRBIQOFSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S2/c25-20-7-3-18(4-8-20)23-22(17-5-9-21(10-6-17)33(27,30)31)12-19(13-26)24(29-23)32-15-16-2-1-11-28-14-16/h1-12,14H,15H2,(H2,27,30,31).
What are the key properties of 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 70271841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).