4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C29H24FN5O6S2 — CID 44943798

About 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44943798) has the molecular formula C29H24FN5O6S2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44943798
• Molecular Formula: C29H24FN5O6S2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.12
• IUPAC Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C29H24FN5O6S2/c1-19(2)33(18-20-6-4-3-5-7-20)43(39,40)24-12-8-21(9-13-24)28(36)34(31-17-23-11-15-27(41-23)35(37)38)29-32-25-14-10-22(30)16-26(25)42-29/h3-17,19H,18H2,1-2H3/b31-17+
• InChIKey: HCPMSONJNBSQPY-KBVAKVRCSA-N
• XLogP: 6.22
• TPSA: 139.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44943798) is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The canonical SMILES for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The InChIKey is HCPMSONJNBSQPY-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H24FN5O6S2/c1-19(2)33(18-20-6-4-3-5-7-20)43(39,40)24-12-8-21(9-13-24)28(36)34(31-17-23-11-15-27(41-23)35(37)38)29-32-25-14-10-22(30)16-26(25)42-29/h3-17,19H,18H2,1-2H3/b31-17+.

What are the key properties of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 621.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44943798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).