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

C27H31N3O5S2 — CID 44948894

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

4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44948894) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44948894
• Molecular Formula: C27H31N3O5S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.17
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(OCC)cccc3s2)cc1
• InChI: InChI=1S/C27H31N3O5S2/c1-4-7-17-29(5-2)37(32,33)22-15-13-20(14-16-22)26(31)30(19-21-10-9-18-35-21)27-28-25-23(34-6-3)11-8-12-24(25)36-27/h8-16,18H,4-7,17,19H2,1-3H3
• InChIKey: RHQGUNJLLBGWQS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44948894) is 4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(OCC)cccc3s2)cc1.

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

The InChIKey is RHQGUNJLLBGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-4-7-17-29(5-2)37(32,33)22-15-13-20(14-16-22)26(31)30(19-21-10-9-18-35-21)27-28-25-23(34-6-3)11-8-12-24(25)36-27/h8-16,18H,4-7,17,19H2,1-3H3.

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

4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 541.70 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44948894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).