5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide

C21H16Cl2F2N4O7S — CID 159700343

About 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide

5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide (PubChem CID 159700343) has the molecular formula C21H16Cl2F2N4O7S and a molecular weight of 577.35 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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide
• PubChem CID: 159700343
• Molecular Formula: C21H16Cl2F2N4O7S
• Molecular Weight: 577.35 g/mol
• Exact Mass: 576.01
• IUPAC Name: 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide
• SMILES: O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC45CC(O)(C4)C5)c3)c(Cl)c2)nc1C(F)F
• InChI: InChI=1S/C21H16Cl2F2N4O7S/c22-11-3-9(29-19(32)26-18(31)15(27-29)17(24)25)4-12(23)16(11)36-10-1-2-13(30)14(5-10)37(34,35)28-20-6-21(33,7-20)8-20/h1-5,17,28,30,33H,6-8H2,(H,26,31,32)
• InChIKey: MXNRDJMOTJJMON-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 163.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.35
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide (CID 159700343) is 5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide is O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC45CC(O)(C4)C5)c3)c(Cl)c2)nc1C(F)F.

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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide?

The InChIKey is MXNRDJMOTJJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O7S/c22-11-3-9(29-19(32)26-18(31)15(27-29)17(24)25)4-12(23)16(11)36-10-1-2-13(30)14(5-10)37(34,35)28-20-6-21(33,7-20)8-20/h1-5,17,28,30,33H,6-8H2,(H,26,31,32).

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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide?

5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide has a molecular weight of 577.35 g/mol, XLogP of 2.61, 7 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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide is sourced from PubChem (CID 159700343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).