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

C33H26FN3O4S2 — CID 71139977

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

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 71139977) has the molecular formula C33H26FN3O4S2 and a molecular weight of 611.72 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 71139977
• Molecular Formula: C33H26FN3O4S2
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.13
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2cnc(-c3ccccc3)s2)c1
• InChI: InChI=1S/C33H26FN3O4S2/c1-3-43(39,40)37-27-18-28-26(30(32(38)35-2)31(41-28)20-12-14-24(34)15-13-20)17-25(27)22-10-7-11-23(16-22)29-19-36-33(42-29)21-8-5-4-6-9-21/h4-19,37H,3H2,1-2H3,(H,35,38)
• InChIKey: PTYFWTSLDMJAHF-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	7.82
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-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide (CID 71139977) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2cnc(-c3ccccc3)s2)c1.

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

The InChIKey is PTYFWTSLDMJAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O4S2/c1-3-43(39,40)37-27-18-28-26(30(32(38)35-2)31(41-28)20-12-14-24(34)15-13-20)17-25(27)22-10-7-11-23(16-22)29-19-36-33(42-29)21-8-5-4-6-9-21/h4-19,37H,3H2,1-2H3,(H,35,38).

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

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 611.72 g/mol, XLogP of 7.82, 8 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-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71139977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).