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

C36H35F2N3O6S — CID 157476011

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

6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol (PubChem CID 157476011) has the molecular formula C36H35F2N3O6S and a molecular weight of 675.75 g/mol. Its IUPAC name is 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol.

Molecular Properties

• Compound Name: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol
• PubChem CID: 157476011
• Molecular Formula: C36H35F2N3O6S
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.22
• IUPAC Name: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol
• SMILES: CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(C)CC2)c1)S(C)(=O)=O.Oc1cccc(F)c1
• InChI: InChI=1S/C30H30FN3O5S.C6H5FO/c1-5-34(40(4,37)38)24-17-25-23(26(29(36)32-3)27(39-25)18-9-11-21(31)12-10-18)16-22(24)19-7-6-8-20(15-19)28(35)33-30(2)13-14-30;7-5-2-1-3-6(8)4-5/h6-12,15-17H,5,13-14H2,1-4H3,(H,32,36)(H,33,35);1-4,8H
• InChIKey: BVPGIHWRCVXJDE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol (CID 157476011) is 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol.

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

The canonical SMILES for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol is CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(C)CC2)c1)S(C)(=O)=O.Oc1cccc(F)c1.

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

The InChIKey is BVPGIHWRCVXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O5S.C6H5FO/c1-5-34(40(4,37)38)24-17-25-23(26(29(36)32-3)27(39-25)18-9-11-21(31)12-10-18)16-22(24)19-7-6-8-20(15-19)28(35)33-30(2)13-14-30;7-5-2-1-3-6(8)4-5/h6-12,15-17H,5,13-14H2,1-4H3,(H,32,36)(H,33,35);1-4,8H.

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

6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol has a molecular weight of 675.75 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol is sourced from PubChem (CID 157476011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).