4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide

C18H13FN4O3S2 — CID 10237925

IUPAC4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide
SMILESCSc1nc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C#N
InChIInChI=1S/C18H13FN4O3S2/c1-27-17-15(10-20)18(24)23(13-6-8-14(9-7-13)28(21,25)26)16(22-17)11-2-4-12(19)5-3-11/h2-9H,1H3,(H2,21,25,26)
InChIKeyHEJIOKFLNNHKBP-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.28
Rot. Bonds4

About 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide

4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide (PubChem CID 10237925) has the molecular formula C18H13FN4O3S2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide
PubChem CID10237925
Molecular FormulaC18H13FN4O3S2
Molecular Weight416.46 g/mol
Exact Mass416.04
IUPAC Name4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide
SMILESCSc1nc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C#N
InChIInChI=1S/C18H13FN4O3S2/c1-27-17-15(10-20)18(24)23(13-6-8-14(9-7-13)28(21,25)26)16(22-17)11-2-4-12(19)5-3-11/h2-9H,1H3,(H2,21,25,26)
InChIKeyHEJIOKFLNNHKBP-UHFFFAOYSA-N
XLogP2.28
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide (CID 10237925) is 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide is CSc1nc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C#N.
What is the InChIKey of 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide?
The InChIKey is HEJIOKFLNNHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S2/c1-27-17-15(10-20)18(24)23(13-6-8-14(9-7-13)28(21,25)26)16(22-17)11-2-4-12(19)5-3-11/h2-9H,1H3,(H2,21,25,26).
What are the key properties of 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide?
4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 10237925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).