5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide

C24H20Cl2N4O6S — CID 91039278

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(CO)c(S(=O)(=O)NCCc4ccccc4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C24H20Cl2N4O6S/c25-19-10-17(30-24(33)29-22(32)13-27-30)11-20(26)23(19)36-18-7-6-16(14-31)21(12-18)37(34,35)28-9-8-15-4-2-1-3-5-15/h1-7,10-13,28,31H,8-9,14H2,(H,29,32,33)
InChIKeyORMYKWYKGFYKSN-UHFFFAOYSA-N
MW563.42 g/mol
LogP3.03
Rot. Bonds9

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 91039278) has the molecular formula C24H20Cl2N4O6S and a molecular weight of 563.42 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID91039278
Molecular FormulaC24H20Cl2N4O6S
Molecular Weight563.42 g/mol
Exact Mass562.05
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(CO)c(S(=O)(=O)NCCc4ccccc4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C24H20Cl2N4O6S/c25-19-10-17(30-24(33)29-22(32)13-27-30)11-20(26)23(19)36-18-7-6-16(14-31)21(12-18)37(34,35)28-9-8-15-4-2-1-3-5-15/h1-7,10-13,28,31H,8-9,14H2,(H,29,32,33)
InChIKeyORMYKWYKGFYKSN-UHFFFAOYSA-N
XLogP3.03
TPSA143.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(2-phenylethyl)benzamide
CID 22339634
2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339394
2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione
CID 22339391
2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 22339553
5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide
CID 22339718
2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339741
2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339746
2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339763
2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 162758002
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 23519804
2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione
CID 12569259
2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 11192770

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide (CID 91039278) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide is O=c1cnn(-c2cc(Cl)c(Oc3ccc(CO)c(S(=O)(=O)NCCc4ccccc4)c3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is ORMYKWYKGFYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O6S/c25-19-10-17(30-24(33)29-22(32)13-27-30)11-20(26)23(19)36-18-7-6-16(14-31)21(12-18)37(34,35)28-9-8-15-4-2-1-3-5-15/h1-7,10-13,28,31H,8-9,14H2,(H,29,32,33).
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 563.42 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 91039278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).