4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C29H24F2N4O3S2 — CID 43988065

About 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988065) has the molecular formula C29H24F2N4O3S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988065
• Molecular Formula: C29H24F2N4O3S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.13
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C29H24F2N4O3S2/c1-2-34(18-20-8-4-3-5-9-20)40(37,38)24-13-11-21(12-14-24)28(36)35(19-23-10-6-7-15-32-23)29-33-27-25(31)16-22(30)17-26(27)39-29/h3-17H,2,18-19H2,1H3
• InChIKey: XSLZUIFSKOVNFH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988065) is 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1.

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

The InChIKey is XSLZUIFSKOVNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O3S2/c1-2-34(18-20-8-4-3-5-9-20)40(37,38)24-13-11-21(12-14-24)28(36)35(19-23-10-6-7-15-32-23)29-33-27-25(31)16-22(30)17-26(27)39-29/h3-17H,2,18-19H2,1H3.

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

4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 578.67 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).