2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C70H58N8O5S2 — CID 160766195

About 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 160766195) has the molecular formula C70H58N8O5S2 and a molecular weight of 1155.42 g/mol. Its IUPAC name is 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
• PubChem CID: 160766195
• Molecular Formula: C70H58N8O5S2
• Molecular Weight: 1155.42 g/mol
• Exact Mass: 1154.40
• IUPAC Name: 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
• SMILES: Cc1cccc(C#Cc2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)c1.Cc1cccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)c1.Cc1cccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)c1
• InChI: InChI=1S/C25H22N2O.C23H19N3O2S.C22H17N3O2S/c1-17-7-6-8-18(15-17)11-14-24-26-22-13-12-19(16-23(22)27-24)20-9-4-5-10-21(20)25(2,3)28;1-16-6-5-7-17(14-16)10-13-23-24-21-12-11-18(15-22(21)25-23)19-8-3-4-9-20(19)26-29(2,27)28;1-15-5-4-6-16(13-15)9-12-22-24-19-11-10-17(14-20(19)25-22)18-7-2-3-8-21(18)28(23,26)27/h4-10,12-13,15-16,28H,1-3H3,(H,26,27);3-9,11-12,14-15,26H,1-2H3,(H,24,25);2-8,10-11,13-14H,1H3,(H,24,25)(H2,23,26,27)
• InChIKey: RYSGTQQOKRICDE-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 212.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.42
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 160766195) is 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is Cc1cccc(C#Cc2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)c1.Cc1cccc(C#Cc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)c1.Cc1cccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)c1.

What is the InChIKey of 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The InChIKey is RYSGTQQOKRICDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O.C23H19N3O2S.C22H17N3O2S/c1-17-7-6-8-18(15-17)11-14-24-26-22-13-12-19(16-23(22)27-24)20-9-4-5-10-21(20)25(2,3)28;1-16-6-5-7-17(14-16)10-13-23-24-21-12-11-18(15-22(21)25-23)19-8-3-4-9-20(19)26-29(2,27)28;1-15-5-4-6-16(13-15)9-12-22-24-19-11-10-17(14-20(19)25-22)18-7-2-3-8-21(18)28(23,26)27/h4-10,12-13,15-16,28H,1-3H3,(H,26,27);3-9,11-12,14-15,26H,1-2H3,(H,24,25);2-8,10-11,13-14H,1H3,(H,24,25)(H2,23,26,27).

What are the key properties of 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 1155.42 g/mol, XLogP of 13.06, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 160766195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).