4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C30H31BrN4O6S2 — CID 44941739

About 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44941739) has the molecular formula C30H31BrN4O6S2 and a molecular weight of 687.64 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44941739
• Molecular Formula: C30H31BrN4O6S2
• Molecular Weight: 687.64 g/mol
• Exact Mass: 686.09
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• SMILES: COc1cc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C30H31BrN4O6S2/c1-39-25-16-20(17-26(40-2)28(25)41-3)19-32-35(30-33-24-13-10-22(31)18-27(24)42-30)29(36)21-8-11-23(12-9-21)43(37,38)34-14-6-4-5-7-15-34/h8-13,16-19H,4-7,14-15H2,1-3H3/b32-19+
• InChIKey: QUBAYWXOLNVNEW-BIZUNTBRSA-N
• XLogP: 6.33
• TPSA: 110.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.64
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44941739) is 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The InChIKey is QUBAYWXOLNVNEW-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H31BrN4O6S2/c1-39-25-16-20(17-26(40-2)28(25)41-3)19-32-35(30-33-24-13-10-22(31)18-27(24)42-30)29(36)21-8-11-23(12-9-21)43(37,38)34-14-6-4-5-7-15-34/h8-13,16-19H,4-7,14-15H2,1-3H3/b32-19+.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 687.64 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).