N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide

C22H17Cl2F2N5O6S — CID 166675975

About N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide

N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide (PubChem CID 166675975) has the molecular formula C22H17Cl2F2N5O6S and a molecular weight of 588.38 g/mol. Its IUPAC name is N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
• PubChem CID: 166675975
• Molecular Formula: C22H17Cl2F2N5O6S
• Molecular Weight: 588.38 g/mol
• Exact Mass: 587.02
• IUPAC Name: N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
• SMILES: N#CC1(CCNS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2O)CC1
• InChI: InChI=1S/C22H17Cl2F2N5O6S/c23-13-7-11(31-21(34)29-20(33)17(30-31)19(25)26)8-14(24)18(13)37-12-1-2-15(32)16(9-12)38(35,36)28-6-5-22(10-27)3-4-22/h1-2,7-9,19,28,32H,3-6H2,(H,29,33,34)
• InChIKey: AEWKONPMCUJFLO-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 167.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.38
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?

The IUPAC name of N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide (CID 166675975) is N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide.

What is the SMILES notation for N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?

The canonical SMILES for N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide is N#CC1(CCNS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2O)CC1.

What is the InChIKey of N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?

The InChIKey is AEWKONPMCUJFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N5O6S/c23-13-7-11(31-21(34)29-20(33)17(30-31)19(25)26)8-14(24)18(13)37-12-1-2-15(32)16(9-12)38(35,36)28-6-5-22(10-27)3-4-22/h1-2,7-9,19,28,32H,3-6H2,(H,29,33,34).

What are the key properties of N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide?

N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide has a molecular weight of 588.38 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 166675975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).