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

C20H16Cl2F2N4O7S — CID 169284028

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

N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide (PubChem CID 169284028) has the molecular formula C20H16Cl2F2N4O7S and a molecular weight of 565.34 g/mol. Its IUPAC name is N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide
• PubChem CID: 169284028
• Molecular Formula: C20H16Cl2F2N4O7S
• Molecular Weight: 565.34 g/mol
• Exact Mass: 564.01
• IUPAC Name: N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide
• SMILES: O=c1[nH]c(=O)n(-c2cc(Cl)c(OC(O)(NS(=O)(=O)c3ccccc3)C3(O)CC3)c(Cl)c2)nc1C(F)F
• InChI: InChI=1S/C20H16Cl2F2N4O7S/c21-12-8-10(28-18(30)25-17(29)14(26-28)16(23)24)9-13(22)15(12)35-20(32,19(31)6-7-19)27-36(33,34)11-4-2-1-3-5-11/h1-5,8-9,16,27,31-32H,6-7H2,(H,25,29,30)
• InChIKey: GTBAUERURAQUGM-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 163.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.34
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide?

The IUPAC name of N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide (CID 169284028) is N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide.

What is the SMILES notation for N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide?

The canonical SMILES for N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide is O=c1[nH]c(=O)n(-c2cc(Cl)c(OC(O)(NS(=O)(=O)c3ccccc3)C3(O)CC3)c(Cl)c2)nc1C(F)F.

What is the InChIKey of N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide?

The InChIKey is GTBAUERURAQUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N4O7S/c21-12-8-10(28-18(30)25-17(29)14(26-28)16(23)24)9-13(22)15(12)35-20(32,19(31)6-7-19)27-36(33,34)11-4-2-1-3-5-11/h1-5,8-9,16,27,31-32H,6-7H2,(H,25,29,30).

What are the key properties of N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide?

N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide has a molecular weight of 565.34 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-hydroxy-(1-hydroxycyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 169284028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).