5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide

C20H15ClN6O6S — CID 22339626

IUPAC5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Nc2ccncn2)c1
InChIInChI=1S/C20H15ClN6O6S/c1-11-6-12(27-20(30)25-18(29)9-24-27)7-14(21)19(11)33-13-2-3-15(28)16(8-13)34(31,32)26-17-4-5-22-10-23-17/h2-10,28H,1H3,(H,22,23,26)(H,25,29,30)
InChIKeyRGWCSJKZYOCLSK-UHFFFAOYSA-N
MW502.90 g/mol
LogP1.97
Rot. Bonds6

About 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide

5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 22339626) has the molecular formula C20H15ClN6O6S and a molecular weight of 502.90 g/mol. Its IUPAC name is 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID22339626
Molecular FormulaC20H15ClN6O6S
Molecular Weight502.90 g/mol
Exact Mass502.05
IUPAC Name5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Nc2ccncn2)c1
InChIInChI=1S/C20H15ClN6O6S/c1-11-6-12(27-20(30)25-18(29)9-24-27)7-14(21)19(11)33-13-2-3-15(28)16(8-13)34(31,32)26-17-4-5-22-10-23-17/h2-10,28H,1H3,(H,22,23,26)(H,25,29,30)
InChIKeyRGWCSJKZYOCLSK-UHFFFAOYSA-N
XLogP1.97
TPSA169.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 22339626) is 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide is Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Nc2ccncn2)c1.
What is the InChIKey of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is RGWCSJKZYOCLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O6S/c1-11-6-12(27-20(30)25-18(29)9-24-27)7-14(21)19(11)33-13-2-3-15(28)16(8-13)34(31,32)26-17-4-5-22-10-23-17/h2-10,28H,1H3,(H,22,23,26)(H,25,29,30).
What are the key properties of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide?
5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 502.90 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 22339626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).