4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

C24H29BrN4O3S2 — CID 43958631

About 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 43958631) has the molecular formula C24H29BrN4O3S2 and a molecular weight of 565.56 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 43958631
• Molecular Formula: C24H29BrN4O3S2
• Molecular Weight: 565.56 g/mol
• Exact Mass: 564.09
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C24H29BrN4O3S2/c1-27(2)15-16-29(24-26-21-12-9-19(25)17-22(21)33-24)23(30)18-7-10-20(11-8-18)34(31,32)28-13-5-3-4-6-14-28/h7-12,17H,3-6,13-16H2,1-2H3
• InChIKey: JBEPHFBVSMPWQK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 43958631) is 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

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

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is JBEPHFBVSMPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3S2/c1-27(2)15-16-29(24-26-21-12-9-19(25)17-22(21)33-24)23(30)18-7-10-20(11-8-18)34(31,32)28-13-5-3-4-6-14-28/h7-12,17H,3-6,13-16H2,1-2H3.

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

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 565.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 43958631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).