N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide

C24H16F3N3O2S — CID 143576767

IUPACN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H16F3N3O2S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-33(32)24(25,26)27/h2-7,9-12,14,30H,1H3,(H,28,29)
InChIKeyWQKSPIYPGZOPNN-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.43
Rot. Bonds4

About N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide

N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide (PubChem CID 143576767) has the molecular formula C24H16F3N3O2S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide.

Molecular Properties

Compound NameN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide
PubChem CID143576767
Molecular FormulaC24H16F3N3O2S
Molecular Weight467.47 g/mol
Exact Mass467.09
IUPAC NameN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H16F3N3O2S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-33(32)24(25,26)27/h2-7,9-12,14,30H,1H3,(H,28,29)
InChIKeyWQKSPIYPGZOPNN-UHFFFAOYSA-N
XLogP5.43
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide?
The IUPAC name of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide (CID 143576767) is N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide.
What is the SMILES notation for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide?
The canonical SMILES for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide is CC(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide?
The InChIKey is WQKSPIYPGZOPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-33(32)24(25,26)27/h2-7,9-12,14,30H,1H3,(H,28,29).
What are the key properties of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide?
N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide has a molecular weight of 467.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethynyl]phenyl]-1,1,1-trifluoromethanesulfinamide is sourced from PubChem (CID 143576767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).