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

C21H14FN5O5S — CID 69138393

IUPAC3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(C(=O)c2ccccc2)n(S(=O)(=O)c2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C21H14FN5O5S/c22-15-6-8-16(9-7-15)33(31,32)27-12-14(18(28)11-19(29)21-23-25-26-24-21)10-17(27)20(30)13-4-2-1-3-5-13/h1-12,28H,(H,23,24,25,26)
InChIKeySPWDJOIVWSSNEY-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.39
Rot. Bonds7

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

3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138393) has the molecular formula C21H14FN5O5S and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138393
Molecular FormulaC21H14FN5O5S
Molecular Weight467.44 g/mol
Exact Mass467.07
IUPAC Name3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cc(C(=O)c2ccccc2)n(S(=O)(=O)c2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C21H14FN5O5S/c22-15-6-8-16(9-7-15)33(31,32)27-12-14(18(28)11-19(29)21-23-25-26-24-21)10-17(27)20(30)13-4-2-1-3-5-13/h1-12,28H,(H,23,24,25,26)
InChIKeySPWDJOIVWSSNEY-UHFFFAOYSA-N
XLogP2.39
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

1H-Pyrrole, 3-(3-hydroxy-1-oxo-3-(1H-tetrazol-5-yl)-2-propenyl)-4-(2-phenylethyl)-1-(phenylsulfonyl)-
CID 489189
3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137850
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138027
3-[5-benzoyl-1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138189
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138430
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138465
1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139211
1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139388
1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139741
3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140011
ethyl 1-(4-fluorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
CID 69140308
ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69140376

Frequently Asked Questions

What is the IUPAC name of 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138393) is 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cc(C(=O)c2ccccc2)n(S(=O)(=O)c2ccc(F)cc2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is SPWDJOIVWSSNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O5S/c22-15-6-8-16(9-7-15)33(31,32)27-12-14(18(28)11-19(29)21-23-25-26-24-21)10-17(27)20(30)13-4-2-1-3-5-13/h1-12,28H,(H,23,24,25,26).
What are the key properties of 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 467.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).