Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate

C₂₇H₂₆FN₃O₅S — CID 168792638

About Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate

Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate (PubChem CID 168792638) has the molecular formula C₂₇H₂₆FN₃O₅S and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
• PubChem CID: 168792638
• Molecular Formula: C₂₇H₂₆FN₃O₅S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
• SMILES: [H]N=S(C)(=O)c1coc2cc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C27H26FN3O5S/c1-27(2,3)36-26(33)31-21-12-8-17(16-5-9-19(28)10-6-16)13-22(21)30-25(32)18-7-11-20-23(14-18)35-15-24(20)37(4,29)34/h5-15,29H,1-4H3,(H,30,32)(H,31,33)
• InChIKey: MXPMJDATGWEXKF-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 121.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?

The IUPAC name of Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate (CID 168792638) is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate is [H]N=S(C)(=O)c1coc2cc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?

The InChIKey is MXPMJDATGWEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-27(2,3)36-26(33)31-21-12-8-17(16-5-9-19(28)10-6-16)13-22(21)30-25(32)18-7-11-20-23(14-18)35-15-24(20)37(4,29)34/h5-15,29H,1-4H3,(H,30,32)(H,31,33).

What are the key properties of Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate?

Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate has a molecular weight of 523.59 g/mol, XLogP of 6.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 168792638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168792638 — identifiers, structure, computed properties (public domain)

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