N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C28H27FN4O3S2 — CID 44943288

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 44943288) has the molecular formula C28H27FN4O3S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 44943288
• Molecular Formula: C28H27FN4O3S2
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.15
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: Cc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H27FN4O3S2/c1-19-5-7-21(8-6-19)17-30-33(28-31-25-14-11-23(29)16-26(25)37-28)27(34)22-9-12-24(13-10-22)38(35,36)32-15-3-4-20(2)18-32/h5-14,16-17,20H,3-4,15,18H2,1-2H3/b30-17+
• InChIKey: RNTTWZOQBCJEIZ-OCSSWDANSA-N
• XLogP: 5.85
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 44943288) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is RNTTWZOQBCJEIZ-OCSSWDANSA-N. The full InChI is InChI=1S/C28H27FN4O3S2/c1-19-5-7-21(8-6-19)17-30-33(28-31-25-14-11-23(29)16-26(25)37-28)27(34)22-9-12-24(13-10-22)38(35,36)32-15-3-4-20(2)18-32/h5-14,16-17,20H,3-4,15,18H2,1-2H3/b30-17+.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 550.68 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 44943288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).