6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C26H23F2N3O4S — CID 86696013

About 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 86696013) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 86696013
• Molecular Formula: C26H23F2N3O4S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.14
• IUPAC Name: 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(F)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C26H23F2N3O4S/c1-30-26(32)24-19-11-18(15-3-4-15)22(12-23(19)35-25(24)16-5-7-17(27)8-6-16)31(36(33)34)13-14-2-9-21(29)20(28)10-14/h2,5-12,15H,3-4,13,29H2,1H3,(H,30,32)(H,33,34)
• InChIKey: KBFLPTKTOXJTDZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 108.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 86696013) is 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

What is the SMILES notation for 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The canonical SMILES for 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(F)c3)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The InChIKey is KBFLPTKTOXJTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-30-26(32)24-19-11-18(15-3-4-15)22(12-23(19)35-25(24)16-5-7-17(27)8-6-16)31(36(33)34)13-14-2-9-21(29)20(28)10-14/h2,5-12,15H,3-4,13,29H2,1H3,(H,30,32)(H,33,34).

What are the key properties of 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 511.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 86696013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).