2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole

C25H19FN2O2S — CID 1476582

IUPAC2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole
SMILESC#CCn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H19FN2O2S/c1-2-17-28-24(21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)27-25(28)31(29,30)18-19-13-15-22(26)16-14-19/h1,3-16H,17-18H2
InChIKeyGKQHRWNQTMNPNU-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.96
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole

2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole (PubChem CID 1476582) has the molecular formula C25H19FN2O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole
PubChem CID1476582
Molecular FormulaC25H19FN2O2S
Molecular Weight430.50 g/mol
Exact Mass430.12
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole
SMILESC#CCn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H19FN2O2S/c1-2-17-28-24(21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)27-25(28)31(29,30)18-19-13-15-22(26)16-14-19/h1,3-16H,17-18H2
InChIKeyGKQHRWNQTMNPNU-UHFFFAOYSA-N
XLogP4.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole (CID 1476582) is 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole is C#CCn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole?
The InChIKey is GKQHRWNQTMNPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O2S/c1-2-17-28-24(21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)27-25(28)31(29,30)18-19-13-15-22(26)16-14-19/h1,3-16H,17-18H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole?
2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole has a molecular weight of 430.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-ynylimidazole is sourced from PubChem (CID 1476582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).