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

C29H30Br2N4O3S2 — CID 44941549

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide (PubChem CID 44941549) has the molecular formula C29H30Br2N4O3S2 and a molecular weight of 706.53 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
• PubChem CID: 44941549
• Molecular Formula: C29H30Br2N4O3S2
• Molecular Weight: 706.53 g/mol
• Exact Mass: 704.01
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C29H30Br2N4O3S2/c1-19(2)17-34(18-20(3)4)40(37,38)25-12-7-22(8-13-25)28(36)35(32-16-21-5-9-23(30)10-6-21)29-33-26-14-11-24(31)15-27(26)39-29/h5-16,19-20H,17-18H2,1-4H3/b32-16+
• InChIKey: QHRIZBXRHRPUAS-KPGMTVGESA-N
• XLogP: 7.80
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.53
LogP ≤ 5	7.80
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 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide (CID 44941549) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is QHRIZBXRHRPUAS-KPGMTVGESA-N. The full InChI is InChI=1S/C29H30Br2N4O3S2/c1-19(2)17-34(18-20(3)4)40(37,38)25-12-7-22(8-13-25)28(36)35(32-16-21-5-9-23(30)10-6-21)29-33-26-14-11-24(31)15-27(26)39-29/h5-16,19-20H,17-18H2,1-4H3/b32-16+.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide has a molecular weight of 706.53 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).