6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide

C32H23F4N3O4S2 — CID 71139388

About 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 71139388) has the molecular formula C32H23F4N3O4S2 and a molecular weight of 653.68 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 71139388
• Molecular Formula: C32H23F4N3O4S2
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.11
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3s2)c1
• InChI: InChI=1S/C32H23F4N3O4S2/c1-3-45(41,42)39-24-16-26-23(28(30(40)37-2)29(43-26)17-7-10-21(33)11-8-17)15-22(24)18-5-4-6-19(13-18)31-38-25-14-20(32(34,35)36)9-12-27(25)44-31/h4-16,39H,3H2,1-2H3,(H,37,40)
• InChIKey: TYOAOTUWEBAIRS-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide (CID 71139388) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3s2)c1.

What is the InChIKey of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is TYOAOTUWEBAIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F4N3O4S2/c1-3-45(41,42)39-24-16-26-23(28(30(40)37-2)29(43-26)17-7-10-21(33)11-8-17)15-22(24)18-5-4-6-19(13-18)31-38-25-14-20(32(34,35)36)9-12-27(25)44-31/h4-16,39H,3H2,1-2H3,(H,37,40).

What are the key properties of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide?

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 653.68 g/mol, XLogP of 8.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71139388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).