2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C52H46F7N5O5S — CID 160560204

About 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 160560204) has the molecular formula C52H46F7N5O5S and a molecular weight of 986.02 g/mol. Its IUPAC name is 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 160560204
• Molecular Formula: C52H46F7N5O5S
• Molecular Weight: 986.02 g/mol
• Exact Mass: 985.31
• IUPAC Name: 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• SMILES: CC(F)(F)COc1ccc(/C=C/c2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
• InChI: InChI=1S/C27H26F2N2O2.C25H20F5N3O3S/c1-26(2,32)22-7-5-4-6-21(22)19-11-14-23-24(16-19)31-25(30-23)15-10-18-8-12-20(13-9-18)33-17-27(3,28)29;1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h4-16,32H,17H2,1-3H3,(H,30,31);2-14,33H,15H2,1H3,(H,31,32)/b15-10+;13-8+
• InChIKey: QZEZCOORWPKYRL-XKLMPIMCSA-N
• XLogP: 13.01
• TPSA: 142.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.02
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 160560204) is 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(F)(F)COc1ccc(/C=C/c2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1.CS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.

What is the InChIKey of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is QZEZCOORWPKYRL-XKLMPIMCSA-N. The full InChI is InChI=1S/C27H26F2N2O2.C25H20F5N3O3S/c1-26(2,32)22-7-5-4-6-21(22)19-11-14-23-24(16-19)31-25(30-23)15-10-18-8-12-20(13-9-18)33-17-27(3,28)29;1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h4-16,32H,17H2,1-3H3,(H,30,31);2-14,33H,15H2,1H3,(H,31,32)/b15-10+;13-8+.

What are the key properties of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 986.02 g/mol, XLogP of 13.01, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 160560204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).