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

C30H29N3O4S2 — CID 44949161

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949161) has the molecular formula C30H29N3O4S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949161
• Molecular Formula: C30H29N3O4S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.16
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(CC)Cc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C30H29N3O4S2/c1-3-22-12-17-27-28(19-22)38-30(31-27)33(21-25-11-8-18-37-25)29(34)24-13-15-26(16-14-24)39(35,36)32(4-2)20-23-9-6-5-7-10-23/h5-19H,3-4,20-21H2,1-2H3
• InChIKey: KVSUUDGNUMOQSV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44949161) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CCc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(CC)Cc4ccccc4)cc3)sc2c1.

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

The InChIKey is KVSUUDGNUMOQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c1-3-22-12-17-27-28(19-22)38-30(31-27)33(21-25-11-8-18-37-25)29(34)24-13-15-26(16-14-24)39(35,36)32(4-2)20-23-9-6-5-7-10-23/h5-19H,3-4,20-21H2,1-2H3.

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 559.71 g/mol, XLogP of 6.51, 10 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-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).