N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide

C22H16Cl2F3N3O4S — CID 167495878

About N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 167495878) has the molecular formula C22H16Cl2F3N3O4S and a molecular weight of 546.35 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
• PubChem CID: 167495878
• Molecular Formula: C22H16Cl2F3N3O4S
• Molecular Weight: 546.35 g/mol
• Exact Mass: 545.02
• IUPAC Name: N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(Oc2ncc(C)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
• InChI: InChI=1S/C22H16Cl2F3N3O4S/c1-3-20(31)29-13-4-7-19(17(24)9-13)34-21-18(8-12(2)11-28-21)30-35(32,33)14-5-6-16(23)15(10-14)22(25,26)27/h3-11,30H,1H2,2H3,(H,29,31)
• InChIKey: OZTMCITVSQXNCB-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.35
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 167495878) is N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2ncc(C)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?

The InChIKey is OZTMCITVSQXNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O4S/c1-3-20(31)29-13-4-7-19(17(24)9-13)34-21-18(8-12(2)11-28-21)30-35(32,33)14-5-6-16(23)15(10-14)22(25,26)27/h3-11,30H,1H2,2H3,(H,29,31).

What are the key properties of N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?

N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 546.35 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 167495878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).