N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide

C21H14Cl3F2N3O7S — CID 142989219

About N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide

N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide (PubChem CID 142989219) has the molecular formula C21H14Cl3F2N3O7S and a molecular weight of 596.78 g/mol. Its IUPAC name is N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide
• PubChem CID: 142989219
• Molecular Formula: C21H14Cl3F2N3O7S
• Molecular Weight: 596.78 g/mol
• Exact Mass: 594.96
• IUPAC Name: N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide
• SMILES: O=C(CF)Nc1cc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)ccc1OCF
• InChI: InChI=1S/C21H14Cl3F2N3O7S/c22-14-6-12(29(31)32)2-4-18(14)36-21-15(23)7-13(8-16(21)24)37(33,34)28-11-1-3-19(35-10-26)17(5-11)27-20(30)9-25/h1-8,28H,9-10H2,(H,27,30)
• InChIKey: XWUFAVLKGMDGCT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide?

The IUPAC name of N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide (CID 142989219) is N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide.

What is the SMILES notation for N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide?

The canonical SMILES for N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide is O=C(CF)Nc1cc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)ccc1OCF.

What is the InChIKey of N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide?

The InChIKey is XWUFAVLKGMDGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F2N3O7S/c22-14-6-12(29(31)32)2-4-18(14)36-21-15(23)7-13(8-16(21)24)37(33,34)28-11-1-3-19(35-10-26)17(5-11)27-20(30)9-25/h1-8,28H,9-10H2,(H,27,30).

What are the key properties of N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide?

N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide has a molecular weight of 596.78 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide is sourced from PubChem (CID 142989219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).