4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C23H25N3O5S2 — CID 42388053

About 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 42388053) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• PubChem CID: 42388053
• Molecular Formula: C23H25N3O5S2
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.12
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C23H25N3O5S2/c1-2-26-18-13-19-20(31-15-30-19)14-21(18)32-23(26)24-22(27)16-7-9-17(10-8-16)33(28,29)25-11-5-3-4-6-12-25/h7-10,13-14H,2-6,11-12,15H2,1H3/b24-23-
• InChIKey: RISCOSBQQJNQOR-VHXPQNKSSA-N
• XLogP: 3.76
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 42388053) is 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The InChIKey is RISCOSBQQJNQOR-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-2-26-18-13-19-20(31-15-30-19)14-21(18)32-23(26)24-22(27)16-7-9-17(10-8-16)33(28,29)25-11-5-3-4-6-12-25/h7-10,13-14H,2-6,11-12,15H2,1H3/b24-23-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 487.60 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 42388053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).