4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C28H27FN4O4S2 — CID 44943547

About 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44943547) has the molecular formula C28H27FN4O4S2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44943547
• Molecular Formula: C28H27FN4O4S2
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.15
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H27FN4O4S2/c1-37-23-11-6-20(7-12-23)19-30-33(28-31-25-15-10-22(29)18-26(25)38-28)27(34)21-8-13-24(14-9-21)39(35,36)32-16-4-2-3-5-17-32/h6-15,18-19H,2-5,16-17H2,1H3/b30-19+
• InChIKey: NAPLWPFKIGLGSJ-NDZAJKAJSA-N
• XLogP: 5.69
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44943547) is 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The InChIKey is NAPLWPFKIGLGSJ-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H27FN4O4S2/c1-37-23-11-6-20(7-12-23)19-30-33(28-31-25-15-10-22(29)18-26(25)38-28)27(34)21-8-13-24(14-9-21)39(35,36)32-16-4-2-3-5-17-32/h6-15,18-19H,2-5,16-17H2,1H3/b30-19+.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 566.68 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).