4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C30H33FN4O4S2 — CID 44945883

About 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44945883) has the molecular formula C30H33FN4O4S2 and a molecular weight of 596.75 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44945883
• Molecular Formula: C30H33FN4O4S2
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.19
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2c1
• InChI: InChI=1S/C30H33FN4O4S2/c1-20(2)18-34(19-21(3)4)41(37,38)26-13-8-23(9-14-26)29(36)35(32-17-22-6-10-24(31)11-7-22)30-33-27-15-12-25(39-5)16-28(27)40-30/h6-17,20-21H,18-19H2,1-5H3/b32-17+
• InChIKey: RLNFQCHMQZBRAW-VTNSRFBWSA-N
• XLogP: 6.43
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	6.43
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-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44945883) is 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2c1.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is RLNFQCHMQZBRAW-VTNSRFBWSA-N. The full InChI is InChI=1S/C30H33FN4O4S2/c1-20(2)18-34(19-21(3)4)41(37,38)26-13-8-23(9-14-26)29(36)35(32-17-22-6-10-24(31)11-7-22)30-33-27-15-12-25(39-5)16-28(27)40-30/h6-17,20-21H,18-19H2,1-5H3/b32-17+.

What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 596.75 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44945883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).