N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide

C23H22BrN3O4S2 — CID 44949202

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949202) has the molecular formula C23H22BrN3O4S2 and a molecular weight of 548.48 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949202
• Molecular Formula: C23H22BrN3O4S2
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.02
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C23H22BrN3O4S2/c1-3-26(4-2)33(29,30)19-10-7-16(8-11-19)22(28)27(15-18-6-5-13-31-18)23-25-20-12-9-17(24)14-21(20)32-23/h5-14H,3-4,15H2,1-2H3
• InChIKey: KIWCALUPJFESIC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide (CID 44949202) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is KIWCALUPJFESIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S2/c1-3-26(4-2)33(29,30)19-10-7-16(8-11-19)22(28)27(15-18-6-5-13-31-18)23-25-20-12-9-17(24)14-21(20)32-23/h5-14H,3-4,15H2,1-2H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 548.48 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).