5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide

C19H16Cl2F2N4O7S — CID 166666196

IUPAC5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(CO)NS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C19H16Cl2F2N4O7S/c1-8(7-28)26-35(32,33)14-6-10(2-3-13(14)29)34-16-11(20)4-9(5-12(16)21)27-19(31)24-18(30)15(25-27)17(22)23/h2-6,8,17,26,28-29H,7H2,1H3,(H,24,30,31)
InChIKeyFRHDTRRADSMZQB-UHFFFAOYSA-N
MW553.33 g/mol
LogP2.32
Rot. Bonds8

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

5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide (PubChem CID 166666196) has the molecular formula C19H16Cl2F2N4O7S and a molecular weight of 553.33 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide
PubChem CID166666196
Molecular FormulaC19H16Cl2F2N4O7S
Molecular Weight553.33 g/mol
Exact Mass552.01
IUPAC Name5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(CO)NS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C19H16Cl2F2N4O7S/c1-8(7-28)26-35(32,33)14-6-10(2-3-13(14)29)34-16-11(20)4-9(5-12(16)21)27-19(31)24-18(30)15(25-27)17(22)23/h2-6,8,17,26,28-29H,7H2,1H3,(H,24,30,31)
InChIKeyFRHDTRRADSMZQB-UHFFFAOYSA-N
XLogP2.32
TPSA163.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.33
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide (CID 166666196) is 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide is CC(CO)NS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
The InChIKey is FRHDTRRADSMZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N4O7S/c1-8(7-28)26-35(32,33)14-6-10(2-3-13(14)29)34-16-11(20)4-9(5-12(16)21)27-19(31)24-18(30)15(25-27)17(22)23/h2-6,8,17,26,28-29H,7H2,1H3,(H,24,30,31).
What are the key properties of 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide?
5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide has a molecular weight of 553.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 166666196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).