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

C19H16N4O3S2 — CID 10237872

IUPAC4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
SMILESCSc1nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C19H16N4O3S2/c1-12-3-7-14(8-4-12)23-17(22-18(27-2)16(11-20)19(23)24)13-5-9-15(10-6-13)28(21,25)26/h3-10H,1-2H3,(H2,21,25,26)
InChIKeyWABWVWOIWZYQEV-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.45
Rot. Bonds4

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

4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide (PubChem CID 10237872) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
PubChem CID10237872
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
SMILESCSc1nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C19H16N4O3S2/c1-12-3-7-14(8-4-12)23-17(22-18(27-2)16(11-20)19(23)24)13-5-9-15(10-6-13)28(21,25)26/h3-10H,1-2H3,(H2,21,25,26)
InChIKeyWABWVWOIWZYQEV-UHFFFAOYSA-N
XLogP2.45
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide (CID 10237872) is 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide is CSc1nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c(=O)c1C#N.
What is the InChIKey of 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
The InChIKey is WABWVWOIWZYQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-12-3-7-14(8-4-12)23-17(22-18(27-2)16(11-20)19(23)24)13-5-9-15(10-6-13)28(21,25)26/h3-10H,1-2H3,(H2,21,25,26).
What are the key properties of 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide has a molecular weight of 412.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 10237872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).