2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide

C19H15Cl2F2N5O7S — CID 162457628

About 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide

2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide (PubChem CID 162457628) has the molecular formula C19H15Cl2F2N5O7S and a molecular weight of 566.33 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide
• PubChem CID: 162457628
• Molecular Formula: C19H15Cl2F2N5O7S
• Molecular Weight: 566.33 g/mol
• Exact Mass: 565.00
• IUPAC Name: 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide
• SMILES: O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3cc(S(=O)(=O)N[C@@H]4CC[C@H]4O)c(O)cn3)c(Cl)c2)nc1C(F)F
• InChI: InChI=1S/C19H15Cl2F2N5O7S/c20-8-3-7(28-19(32)25-18(31)15(26-28)17(22)23)4-9(21)16(8)35-14-5-13(12(30)6-24-14)36(33,34)27-10-1-2-11(10)29/h3-6,10-11,17,27,29-30H,1-2H2,(H,25,31,32)/t10-,11-/m1/s1
• InChIKey: MNCYWHZTTLCHLG-GHMZBOCLSA-N
• XLogP: 1.86
• TPSA: 176.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.33
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide?

The IUPAC name of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide (CID 162457628) is 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide.

What is the SMILES notation for 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide?

The canonical SMILES for 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide is O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3cc(S(=O)(=O)N[C@@H]4CC[C@H]4O)c(O)cn3)c(Cl)c2)nc1C(F)F.

What is the InChIKey of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide?

The InChIKey is MNCYWHZTTLCHLG-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H15Cl2F2N5O7S/c20-8-3-7(28-19(32)25-18(31)15(26-28)17(22)23)4-9(21)16(8)35-14-5-13(12(30)6-24-14)36(33,34)27-10-1-2-11(10)29/h3-6,10-11,17,27,29-30H,1-2H2,(H,25,31,32)/t10-,11-/m1/s1.

What are the key properties of 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide?

2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide has a molecular weight of 566.33 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]pyridine-4-sulfonamide is sourced from PubChem (CID 162457628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).