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

C67H46Cl3F3N8O5S2 — CID 158044442

IUPAC2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.NS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C24H19ClN2O.C22H13ClF3N3O2S.C21H14ClN3O2S/c1-24(2,28)20-6-4-3-5-19(20)17-10-13-21-22(15-17)27-23(26-21)14-9-16-7-11-18(25)12-8-16;23-16-9-5-14(6-10-16)7-12-21-27-19-11-8-15(13-20(19)28-21)17-3-1-2-4-18(17)29-32(30,31)22(24,25)26;22-16-9-5-14(6-10-16)7-12-21-24-18-11-8-15(13-19(18)25-21)17-3-1-2-4-20(17)28(23,26)27/h3-8,10-13,15,28H,1-2H3,(H,26,27);1-6,8-11,13,29H,(H,27,28);1-6,8-11,13H,(H,24,25)(H2,23,26,27)
InChIKeyFISVIESRCAFSPO-UHFFFAOYSA-N
MW1270.64 g/mol
LogP14.99
Rot. Bonds7

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

2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 158044442) has the molecular formula C67H46Cl3F3N8O5S2 and a molecular weight of 1270.64 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID158044442
Molecular FormulaC67H46Cl3F3N8O5S2
Molecular Weight1270.64 g/mol
Exact Mass1268.21
IUPAC Name2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.NS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C24H19ClN2O.C22H13ClF3N3O2S.C21H14ClN3O2S/c1-24(2,28)20-6-4-3-5-19(20)17-10-13-21-22(15-17)27-23(26-21)14-9-16-7-11-18(25)12-8-16;23-16-9-5-14(6-10-16)7-12-21-27-19-11-8-15(13-20(19)28-21)17-3-1-2-4-18(17)29-32(30,31)22(24,25)26;22-16-9-5-14(6-10-16)7-12-21-24-18-11-8-15(13-19(18)25-21)17-3-1-2-4-20(17)28(23,26)27/h3-8,10-13,15,28H,1-2H3,(H,26,27);1-6,8-11,13,29H,(H,27,28);1-6,8-11,13H,(H,24,25)(H2,23,26,27)
InChIKeyFISVIESRCAFSPO-UHFFFAOYSA-N
XLogP14.99
TPSA212.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.64
LogP ≤ 514.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 158044442) is 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.NS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1.O=S(=O)(Nc1ccccc1-c1ccc2nc(C#Cc3ccc(Cl)cc3)[nH]c2c1)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is FISVIESRCAFSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O.C22H13ClF3N3O2S.C21H14ClN3O2S/c1-24(2,28)20-6-4-3-5-19(20)17-10-13-21-22(15-17)27-23(26-21)14-9-16-7-11-18(25)12-8-16;23-16-9-5-14(6-10-16)7-12-21-27-19-11-8-15(13-20(19)28-21)17-3-1-2-4-18(17)29-32(30,31)22(24,25)26;22-16-9-5-14(6-10-16)7-12-21-24-18-11-8-15(13-19(18)25-21)17-3-1-2-4-20(17)28(23,26)27/h3-8,10-13,15,28H,1-2H3,(H,26,27);1-6,8-11,13,29H,(H,27,28);1-6,8-11,13H,(H,24,25)(H2,23,26,27).
What are the key properties of 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 1270.64 g/mol, XLogP of 14.99, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;N-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 158044442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).