2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C51H41F6N5O5S — CID 123286737

About 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 123286737) has the molecular formula C51H41F6N5O5S and a molecular weight of 949.97 g/mol. Its IUPAC name is 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
• PubChem CID: 123286737
• Molecular Formula: C51H41F6N5O5S
• Molecular Weight: 949.97 g/mol
• Exact Mass: 949.27
• IUPAC Name: 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
• SMILES: CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H23F3N2O2.C24H18F3N3O3S/c1-17(27(28,29)30)34-20-12-8-18(9-13-20)10-15-25-31-23-14-11-19(16-24(23)32-25)21-6-4-5-7-22(21)26(2,3)33;1-15(24(25,26)27)33-18-10-6-16(7-11-18)8-13-23-29-20-12-9-17(14-21(20)30-23)19-4-2-3-5-22(19)34(28,31)32/h4-9,11-14,16-17,33H,1-3H3,(H,31,32);2-7,9-12,14-15H,1H3,(H,29,30)(H2,28,31,32)
• InChIKey: QVHXBWIZXUWAML-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 156.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.97
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 123286737) is 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F.

What is the InChIKey of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The InChIKey is QVHXBWIZXUWAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O2.C24H18F3N3O3S/c1-17(27(28,29)30)34-20-12-8-18(9-13-20)10-15-25-31-23-14-11-19(16-24(23)32-25)21-6-4-5-7-22(21)26(2,3)33;1-15(24(25,26)27)33-18-10-6-16(7-11-18)8-13-23-29-20-12-9-17(14-21(20)30-23)19-4-2-3-5-22(19)34(28,31)32/h4-9,11-14,16-17,33H,1-3H3,(H,31,32);2-7,9-12,14-15H,1H3,(H,29,30)(H2,28,31,32).

What are the key properties of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 949.97 g/mol, XLogP of 10.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123286737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).