2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

C36H33FN4O8S — CID 121250761

About 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (PubChem CID 121250761) has the molecular formula C36H33FN4O8S and a molecular weight of 700.75 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
• PubChem CID: 121250761
• Molecular Formula: C36H33FN4O8S
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.20
• IUPAC Name: 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
• SMILES: Cc1cccc(C)c1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])n1
• InChI: InChI=1S/C36H33FN4O8S/c1-22(2)20-47-28-18-26(17-27(37)19-28)30-14-13-29(36(38-30)49-33-23(3)9-8-10-24(33)4)35(42)40-50(45,46)32-16-15-31(34(39-32)41(43)44)48-21-25-11-6-5-7-12-25/h5-19,22H,20-21H2,1-4H3,(H,40,42)
• InChIKey: INJSBMMHKXQETG-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 159.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (CID 121250761) is 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is Cc1cccc(C)c1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])n1.

What is the InChIKey of 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?

The InChIKey is INJSBMMHKXQETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O8S/c1-22(2)20-47-28-18-26(17-27(37)19-28)30-14-13-29(36(38-30)49-33-23(3)9-8-10-24(33)4)35(42)40-50(45,46)32-16-15-31(34(39-32)41(43)44)48-21-25-11-6-5-7-12-25/h5-19,22H,20-21H2,1-4H3,(H,40,42).

What are the key properties of 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?

2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 700.75 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).