4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C26H26ClN3O4S2 — CID 44949459

About 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949459) has the molecular formula C26H26ClN3O4S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949459
• Molecular Formula: C26H26ClN3O4S2
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.11
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: Cc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12
• InChI: InChI=1S/C26H26ClN3O4S2/c1-18-8-13-22(27)24-23(18)28-26(35-24)30(17-20-7-6-16-34-20)25(31)19-9-11-21(12-10-19)36(32,33)29-14-4-2-3-5-15-29/h6-13,16H,2-5,14-15,17H2,1H3
• InChIKey: BSXCEWNNXJXYGB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44949459) is 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is Cc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is BSXCEWNNXJXYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S2/c1-18-8-13-22(27)24-23(18)28-26(35-24)30(17-20-7-6-16-34-20)25(31)19-9-11-21(12-10-19)36(32,33)29-14-4-2-3-5-15-29/h6-13,16H,2-5,14-15,17H2,1H3.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 544.10 g/mol, XLogP of 6.26, 6 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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).