2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C22H14F3N3O4S2 — CID 59007996

IUPAC2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H14F3N3O4S2/c23-22(24,25)33(29,30)16-9-5-14(6-10-16)7-12-21-27-18-11-8-15(13-19(18)28-21)17-3-1-2-4-20(17)34(26,31)32/h1-6,8-11,13H,(H,27,28)(H2,26,31,32)
InChIKeyYMACGESPXWBGER-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.57
Rot. Bonds3

About 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 59007996) has the molecular formula C22H14F3N3O4S2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID59007996
Molecular FormulaC22H14F3N3O4S2
Molecular Weight505.50 g/mol
Exact Mass505.04
IUPAC Name2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H14F3N3O4S2/c23-22(24,25)33(29,30)16-9-5-14(6-10-16)7-12-21-27-18-11-8-15(13-19(18)28-21)17-3-1-2-4-20(17)34(26,31)32/h1-6,8-11,13H,(H,27,28)(H2,26,31,32)
InChIKeyYMACGESPXWBGER-UHFFFAOYSA-N
XLogP3.57
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(4-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanone;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 162034829
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
2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 88909989
2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 24962365
2-[2-[2-[4-(trifluoromethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 159020983
N-methyl-2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165114
2-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165165
2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165848
6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
CID 59007890
2-[2-[(E)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381211
2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 90920883
2-[2-[(E)-2-(2-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007864

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 59007996) is 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is YMACGESPXWBGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O4S2/c23-22(24,25)33(29,30)16-9-5-14(6-10-16)7-12-21-27-18-11-8-15(13-19(18)28-21)17-3-1-2-4-20(17)34(26,31)32/h1-6,8-11,13H,(H,27,28)(H2,26,31,32).
What are the key properties of 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 505.50 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 59007996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).