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

C24H17FN4O2S2 — CID 23217895

IUPACN-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
SMILESN#Cc1cc(NS(=O)(=O)c2ccccc2)c(-c2ccc(F)cc2)nc1SCc1cccnc1
InChIInChI=1S/C24H17FN4O2S2/c25-20-10-8-18(9-11-20)23-22(29-33(30,31)21-6-2-1-3-7-21)13-19(14-26)24(28-23)32-16-17-5-4-12-27-15-17/h1-13,15,29H,16H2
InChIKeyZZTIGISJDTUIGW-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.25
Rot. Bonds7

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

N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 23217895) has the molecular formula C24H17FN4O2S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
PubChem CID23217895
Molecular FormulaC24H17FN4O2S2
Molecular Weight476.56 g/mol
Exact Mass476.08
IUPAC NameN-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide
SMILESN#Cc1cc(NS(=O)(=O)c2ccccc2)c(-c2ccc(F)cc2)nc1SCc1cccnc1
InChIInChI=1S/C24H17FN4O2S2/c25-20-10-8-18(9-11-20)23-22(29-33(30,31)21-6-2-1-3-7-21)13-19(14-26)24(28-23)32-16-17-5-4-12-27-15-17/h1-13,15,29H,16H2
InChIKeyZZTIGISJDTUIGW-UHFFFAOYSA-N
XLogP5.25
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide (CID 23217895) is N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide is N#Cc1cc(NS(=O)(=O)c2ccccc2)c(-c2ccc(F)cc2)nc1SCc1cccnc1.
What is the InChIKey of N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZZTIGISJDTUIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S2/c25-20-10-8-18(9-11-20)23-22(29-33(30,31)21-6-2-1-3-7-21)13-19(14-26)24(28-23)32-16-17-5-4-12-27-15-17/h1-13,15,29H,16H2.
What are the key properties of N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide?
N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 23217895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).