4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C26H27FN4O5S2 — CID 43965900

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43965900) has the molecular formula C26H27FN4O5S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43965900
• Molecular Formula: C26H27FN4O5S2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.14
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C26H27FN4O5S2/c1-35-14-12-30(13-15-36-2)38(33,34)22-8-5-20(6-9-22)25(32)31(18-19-4-3-11-28-17-19)26-29-23-10-7-21(27)16-24(23)37-26/h3-11,16-17H,12-15,18H2,1-2H3
• InChIKey: CSAUCZCYIKONCV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43965900) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is CSAUCZCYIKONCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S2/c1-35-14-12-30(13-15-36-2)38(33,34)22-8-5-20(6-9-22)25(32)31(18-19-4-3-11-28-17-19)26-29-23-10-7-21(27)16-24(23)37-26/h3-11,16-17H,12-15,18H2,1-2H3.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 558.66 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43965900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).