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

C27H31N3O6S2 — CID 44949337

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

4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949337) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949337
• Molecular Formula: C27H31N3O6S2
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.17
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C27H31N3O6S2/c1-19-16-20(2)25-24(17-19)37-27(28-25)30(18-22-6-5-13-36-22)26(31)21-7-9-23(10-8-21)38(32,33)29(11-14-34-3)12-15-35-4/h5-10,13,16-17H,11-12,14-15,18H2,1-4H3
• InChIKey: UZRIETBOLYGMTI-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 102.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	4.64
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44949337) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)cc(C)cc3s2)cc1.

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

The InChIKey is UZRIETBOLYGMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-19-16-20(2)25-24(17-19)37-27(28-25)30(18-22-6-5-13-36-22)26(31)21-7-9-23(10-8-21)38(32,33)29(11-14-34-3)12-15-35-4/h5-10,13,16-17H,11-12,14-15,18H2,1-4H3.

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

4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 557.69 g/mol, XLogP of 4.64, 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).