3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide

C23H23ClFN3O4S2 — CID 16561590

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 16561590) has the molecular formula C23H23ClFN3O4S2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 16561590
• Molecular Formula: C23H23ClFN3O4S2
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.08
• IUPAC Name: 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)n2)cc1F
• InChI: InChI=1S/C23H23ClFN3O4S2/c1-32-20-9-7-15(12-18(20)25)19-14-33-23(26-19)27-22(29)16-6-8-17(24)21(13-16)34(30,31)28-10-4-2-3-5-11-28/h6-9,12-14H,2-5,10-11H2,1H3,(H,26,27,29)
• InChIKey: MRFYGLXULVMSDA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 16561590) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)n2)cc1F.

What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is MRFYGLXULVMSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4S2/c1-32-20-9-7-15(12-18(20)25)19-14-33-23(26-19)27-22(29)16-6-8-17(24)21(13-16)34(30,31)28-10-4-2-3-5-11-28/h6-9,12-14H,2-5,10-11H2,1H3,(H,26,27,29).

What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?

3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 524.04 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).