4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C27H31N3O4S2 — CID 30712026

About 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 30712026) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30712026
• Molecular Formula: C27H31N3O4S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.18
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)c(C)ccc3s2)cc1
• InChI: InChI=1S/C27H31N3O4S2/c1-5-7-16-29(6-2)36(32,33)23-13-11-21(12-14-23)26(31)30(18-22-9-8-17-34-22)27-28-25-20(4)19(3)10-15-24(25)35-27/h8-15,17H,5-7,16,18H2,1-4H3
• InChIKey: KDMFRPHOLUWMNZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 30712026) is 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)c(C)ccc3s2)cc1.

What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is KDMFRPHOLUWMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-5-7-16-29(6-2)36(32,33)23-13-11-21(12-14-23)26(31)30(18-22-9-8-17-34-22)27-28-25-20(4)19(3)10-15-24(25)35-27/h8-15,17H,5-7,16,18H2,1-4H3.

What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 525.70 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30712026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).