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

C21H14ClN5O5S — CID 69141377

IUPAC1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H14ClN5O5S/c22-15-6-8-16(9-7-15)33(31,32)27-12-14(20(30)13-4-2-1-3-5-13)10-17(27)18(28)11-19(29)21-23-25-26-24-21/h1-12,29H,(H,23,24,25,26)
InChIKeyFECPTOKNODAIHY-UHFFFAOYSA-N
MW483.89 g/mol
LogP2.90
Rot. Bonds7

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

1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69141377) has the molecular formula C21H14ClN5O5S and a molecular weight of 483.89 g/mol. Its IUPAC name is 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69141377
Molecular FormulaC21H14ClN5O5S
Molecular Weight483.89 g/mol
Exact Mass483.04
IUPAC Name1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H14ClN5O5S/c22-15-6-8-16(9-7-15)33(31,32)27-12-14(20(30)13-4-2-1-3-5-13)10-17(27)18(28)11-19(29)21-23-25-26-24-21/h1-12,29H,(H,23,24,25,26)
InChIKeyFECPTOKNODAIHY-UHFFFAOYSA-N
XLogP2.90
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 52.90
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

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
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
3-[5-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138123
1-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138491
3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138492
1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139364
1-(4-chlorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69140017
1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140426
3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141317
1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69599772

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69141377) is 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(c1ccccc1)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is FECPTOKNODAIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O5S/c22-15-6-8-16(9-7-15)33(31,32)27-12-14(20(30)13-4-2-1-3-5-13)10-17(27)18(28)11-19(29)21-23-25-26-24-21/h1-12,29H,(H,23,24,25,26).
What are the key properties of 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 483.89 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69141377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).