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

C31H28FN3O4S2 — CID 123636533

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 123636533) has the molecular formula C31H28FN3O4S2 and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 123636533
• Molecular Formula: C31H28FN3O4S2
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.15
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CNSc4ccccc4)cc3)cc12
• InChI: InChI=1S/C31H28FN3O4S2/c1-33-31(36)29-26-17-25(21-11-9-20(10-12-21)19-34-40-24-7-5-4-6-8-24)27(35(2)41(3,37)38)18-28(26)39-30(29)22-13-15-23(32)16-14-22/h4-18,34H,19H2,1-3H3,(H,33,36)
• InChIKey: CFVSNAIVIDUXBC-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide (CID 123636533) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CNSc4ccccc4)cc3)cc12.

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

The InChIKey is CFVSNAIVIDUXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4S2/c1-33-31(36)29-26-17-25(21-11-9-20(10-12-21)19-34-40-24-7-5-4-6-8-24)27(35(2)41(3,37)38)18-28(26)39-30(29)22-13-15-23(32)16-14-22/h4-18,34H,19H2,1-3H3,(H,33,36).

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 589.71 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(phenylsulfanylamino)methyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123636533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).