1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide

C22H17Cl2F4N5O7S — CID 158644205

About 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide

1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide (PubChem CID 158644205) has the molecular formula C22H17Cl2F4N5O7S and a molecular weight of 642.37 g/mol. Its IUPAC name is 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
• PubChem CID: 158644205
• Molecular Formula: C22H17Cl2F4N5O7S
• Molecular Weight: 642.37 g/mol
• Exact Mass: 641.02
• IUPAC Name: 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
• SMILES: O=C(NCC(F)F)C1(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2O)CC1
• InChI: InChI=1S/C22H17Cl2F4N5O7S/c23-11-5-9(33-21(37)30-19(35)16(31-33)18(27)28)6-12(24)17(11)40-10-1-2-13(34)14(7-10)41(38,39)32-22(3-4-22)20(36)29-8-15(25)26/h1-2,5-7,15,18,32,34H,3-4,8H2,(H,29,36)(H,30,35,37)
• InChIKey: IATLVZCWPXPQCS-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 172.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.37
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?

The IUPAC name of 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide (CID 158644205) is 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?

The canonical SMILES for 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide is O=C(NCC(F)F)C1(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2O)CC1.

What is the InChIKey of 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?

The InChIKey is IATLVZCWPXPQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F4N5O7S/c23-11-5-9(33-21(37)30-19(35)16(31-33)18(27)28)6-12(24)17(11)40-10-1-2-13(34)14(7-10)41(38,39)32-22(3-4-22)20(36)29-8-15(25)26/h1-2,5-7,15,18,32,34H,3-4,8H2,(H,29,36)(H,30,35,37).

What are the key properties of 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?

1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 642.37 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158644205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).