5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide

C20H14Cl2N4O7S — CID 22339492

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NCc4ccco4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C20H14Cl2N4O7S/c21-14-6-11(26-20(29)25-18(28)10-23-26)7-15(22)19(14)33-12-3-4-16(27)17(8-12)34(30,31)24-9-13-2-1-5-32-13/h1-8,10,24,27H,9H2,(H,25,28,29)
InChIKeyTVSYZBKFHSNUDX-UHFFFAOYSA-N
MW525.33 g/mol
LogP2.80
Rot. Bonds7

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide (PubChem CID 22339492) has the molecular formula C20H14Cl2N4O7S and a molecular weight of 525.33 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide
PubChem CID22339492
Molecular FormulaC20H14Cl2N4O7S
Molecular Weight525.33 g/mol
Exact Mass524.00
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NCc4ccco4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C20H14Cl2N4O7S/c21-14-6-11(26-20(29)25-18(28)10-23-26)7-15(22)19(14)33-12-3-4-16(27)17(8-12)34(30,31)24-9-13-2-1-5-32-13/h1-8,10,24,27H,9H2,(H,25,28,29)
InChIKeyTVSYZBKFHSNUDX-UHFFFAOYSA-N
XLogP2.80
TPSA156.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.33
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione
CID 22339391
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-(hydroxymethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 91039278
2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339394
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
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-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339763
2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 22339553
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-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339594
N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
CID 166675975
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]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide
CID 10392244

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide (CID 22339492) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide is O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NCc4ccco4)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]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide?
The InChIKey is TVSYZBKFHSNUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O7S/c21-14-6-11(26-20(29)25-18(28)10-23-26)7-15(22)19(14)33-12-3-4-16(27)17(8-12)34(30,31)24-9-13-2-1-5-32-13/h1-8,10,24,27H,9H2,(H,25,28,29).
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide has a molecular weight of 525.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-N-(furan-2-ylmethyl)-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 22339492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).