N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide

C28H27FN4O4S — CID 168792521

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide (PubChem CID 168792521) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide
• PubChem CID: 168792521
• Molecular Formula: C28H27FN4O4S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide
• SMILES: [H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1ccc(COCCOC)nc1
• InChI: InChI=1S/C28H27FN4O4S/c1-36-14-15-37-18-23-9-12-25(17-32-23)38(31,35)24-10-4-20(5-11-24)28(34)33-27-16-21(6-13-26(27)30)19-2-7-22(29)8-3-19/h2-13,16-17,31H,14-15,18,30H2,1H3,(H,33,34)
• InChIKey: GBIGMFOVWPSMHZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 127.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide?

The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide (CID 168792521) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide.

What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide?

The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide is [H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1ccc(COCCOC)nc1.

What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide?

The InChIKey is GBIGMFOVWPSMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-36-14-15-37-18-23-9-12-25(17-32-23)38(31,35)24-10-4-20(5-11-24)28(34)33-27-16-21(6-13-26(27)30)19-2-7-22(29)8-3-19/h2-13,16-17,31H,14-15,18,30H2,1H3,(H,33,34).

What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide?

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide has a molecular weight of 534.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide is sourced from PubChem (CID 168792521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).