2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine

C22H17Cl2F2N4O8S- — CID 166666206

About 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine

2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine (PubChem CID 166666206) has the molecular formula C22H17Cl2F2N4O8S- and a molecular weight of 606.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine
• PubChem CID: 166666206
• Molecular Formula: C22H17Cl2F2N4O8S-
• Molecular Weight: 606.37 g/mol
• Exact Mass: 605.01
• IUPAC Name: 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine
• SMILES: COC(=O)C1(N(c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2OC)S(=O)[O-])CC1
• InChI: InChI=1S/C22H18Cl2F2N4O8S/c1-36-15-4-3-11(9-14(15)30(39(34)35)22(5-6-22)20(32)37-2)38-17-12(23)7-10(8-13(17)24)29-21(33)27-19(31)16(28-29)18(25)26/h3-4,7-9,18H,5-6H2,1-2H3,(H,34,35)(H,27,31,33)/p-1
• InChIKey: KUVSJBDGSFUQKP-UHFFFAOYSA-M
• XLogP: 3.27
• TPSA: 155.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.37
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine?

The IUPAC name of 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine (CID 166666206) is 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine.

What is the SMILES notation for 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine?

The canonical SMILES for 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine is COC(=O)C1(N(c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2OC)S(=O)[O-])CC1.

What is the InChIKey of 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine?

The InChIKey is KUVSJBDGSFUQKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18Cl2F2N4O8S/c1-36-15-4-3-11(9-14(15)30(39(34)35)22(5-6-22)20(32)37-2)38-17-12(23)7-10(8-13(17)24)29-21(33)27-19(31)16(28-29)18(25)26/h3-4,7-9,18H,5-6H2,1-2H3,(H,34,35)(H,27,31,33)/p-1.

What are the key properties of 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine?

2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine has a molecular weight of 606.37 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine is sourced from PubChem (CID 166666206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).