4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide

C23H15ClFN3O2S — CID 52942553

IUPAC4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#Cc2ccc(-c3cnc(-c4c(F)cccc4Cl)[nH]3)cc2)cc1
InChIInChI=1S/C23H15ClFN3O2S/c24-19-2-1-3-20(25)22(19)23-27-14-21(28-23)17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)31(26,29)30/h1-3,6-14H,(H,27,28)(H2,26,29,30)
InChIKeyVDXLRVCZBALVOB-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.58
Rot. Bonds3

About 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide

4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide (PubChem CID 52942553) has the molecular formula C23H15ClFN3O2S and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide
PubChem CID52942553
Molecular FormulaC23H15ClFN3O2S
Molecular Weight451.91 g/mol
Exact Mass451.06
IUPAC Name4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#Cc2ccc(-c3cnc(-c4c(F)cccc4Cl)[nH]3)cc2)cc1
InChIInChI=1S/C23H15ClFN3O2S/c24-19-2-1-3-20(25)22(19)23-27-14-21(28-23)17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)31(26,29)30/h1-3,6-14H,(H,27,28)(H2,26,29,30)
InChIKeyVDXLRVCZBALVOB-UHFFFAOYSA-N
XLogP4.58
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide (CID 52942553) is 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C#Cc2ccc(-c3cnc(-c4c(F)cccc4Cl)[nH]3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide?
The InChIKey is VDXLRVCZBALVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O2S/c24-19-2-1-3-20(25)22(19)23-27-14-21(28-23)17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)31(26,29)30/h1-3,6-14H,(H,27,28)(H2,26,29,30).
What are the key properties of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide?
4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide has a molecular weight of 451.91 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 52942553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).