6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C32H31F4N3O5S — CID 122499439

About 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 122499439) has the molecular formula C32H31F4N3O5S and a molecular weight of 645.68 g/mol. Its IUPAC name is 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 122499439
• Molecular Formula: C32H31F4N3O5S
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.19
• IUPAC Name: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(C(F)(F)F)CCCC2)c1)S(C)(=O)=O
• InChI: InChI=1S/C32H31F4N3O5S/c1-4-39(45(3,42)43)25-18-26-24(27(30(41)37-2)28(44-26)19-10-12-22(33)13-11-19)17-23(25)20-8-7-9-21(16-20)29(40)38-31(32(34,35)36)14-5-6-15-31/h7-13,16-18H,4-6,14-15H2,1-3H3,(H,37,41)(H,38,40)
• InChIKey: LIBVVNIAWCBRRG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 122499439) is 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(C(F)(F)F)CCCC2)c1)S(C)(=O)=O.

What is the InChIKey of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is LIBVVNIAWCBRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N3O5S/c1-4-39(45(3,42)43)25-18-26-24(27(30(41)37-2)28(44-26)19-10-12-22(33)13-11-19)17-23(25)20-8-7-9-21(16-20)29(40)38-31(32(34,35)36)14-5-6-15-31/h7-13,16-18H,4-6,14-15H2,1-3H3,(H,37,41)(H,38,40).

What are the key properties of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 645.68 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122499439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).