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

C34H34FN3O5S — CID 122499444

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

6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122499444) has the molecular formula C34H34FN3O5S and a molecular weight of 615.73 g/mol. Its IUPAC name is 6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 122499444
• Molecular Formula: C34H34FN3O5S
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.22
• IUPAC Name: 6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: C#CC1(NC(=O)c2cccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(CC)S(C)(=O)=O)c2)CCCCC1
• InChI: InChI=1S/C34H34FN3O5S/c1-5-34(17-8-7-9-18-34)37-32(39)24-12-10-11-23(19-24)26-20-27-29(21-28(26)38(6-2)44(4,41)42)43-31(30(27)33(40)36-3)22-13-15-25(35)16-14-22/h1,10-16,19-21H,6-9,17-18H2,2-4H3,(H,36,40)(H,37,39)
• InChIKey: OHPWRCKFVCGQPK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 122499444) is 6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is C#CC1(NC(=O)c2cccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(CC)S(C)(=O)=O)c2)CCCCC1.

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

The InChIKey is OHPWRCKFVCGQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O5S/c1-5-34(17-8-7-9-18-34)37-32(39)24-12-10-11-23(19-24)26-20-27-29(21-28(26)38(6-2)44(4,41)42)43-31(30(27)33(40)36-3)22-13-15-25(35)16-14-22/h1,10-16,19-21H,6-9,17-18H2,2-4H3,(H,36,40)(H,37,39).

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

6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 615.73 g/mol, XLogP of 6.12, 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]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122499444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).