1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C22H15FN4O5S — CID 69140430

IUPAC1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H15FN4O5S/c23-16-6-8-17(9-7-16)33(31,32)27-12-15(21(30)14-4-2-1-3-5-14)10-18(27)19(28)11-20(29)22-24-13-25-26-22/h1-13,29H,(H,24,25,26)
InChIKeyNSJJLXFPVHVUCF-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.00
Rot. Bonds7

About 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140430) has the molecular formula C22H15FN4O5S and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140430
Molecular FormulaC22H15FN4O5S
Molecular Weight466.45 g/mol
Exact Mass466.07
IUPAC Name1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H15FN4O5S/c23-16-6-8-17(9-7-16)33(31,32)27-12-15(21(30)14-4-2-1-3-5-14)10-18(27)19(28)11-20(29)22-24-13-25-26-22/h1-13,29H,(H,24,25,26)
InChIKeyNSJJLXFPVHVUCF-UHFFFAOYSA-N
XLogP3.00
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69140430) is 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(c1ccccc1)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is NSJJLXFPVHVUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O5S/c23-16-6-8-17(9-7-16)33(31,32)27-12-15(21(30)14-4-2-1-3-5-14)10-18(27)19(28)11-20(29)22-24-13-25-26-22/h1-13,29H,(H,24,25,26).
What are the key properties of 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 466.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).