(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C22H20N6O3S2 — CID 46628074

IUPAC(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H20N6O3S2/c29-21(10-9-17-15-23-28(16-17)18-5-2-1-3-6-18)26-11-13-27(14-12-26)33(30,31)20-8-4-7-19-22(20)25-32-24-19/h1-10,15-16H,11-14H2/b10-9+
InChIKeyJJANZQPSHBUKPK-MDZDMXLPSA-N
MW480.58 g/mol
LogP2.42
Rot. Bonds5

About (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 46628074) has the molecular formula C22H20N6O3S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID46628074
Molecular FormulaC22H20N6O3S2
Molecular Weight480.58 g/mol
Exact Mass480.10
IUPAC Name(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C22H20N6O3S2/c29-21(10-9-17-15-23-28(16-17)18-5-2-1-3-6-18)26-11-13-27(14-12-26)33(30,31)20-8-4-7-19-22(20)25-32-24-19/h1-10,15-16H,11-14H2/b10-9+
InChIKeyJJANZQPSHBUKPK-MDZDMXLPSA-N
XLogP2.42
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279119
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone
CID 34650532

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 46628074) is (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JJANZQPSHBUKPK-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20N6O3S2/c29-21(10-9-17-15-23-28(16-17)18-5-2-1-3-6-18)26-11-13-27(14-12-26)33(30,31)20-8-4-7-19-22(20)25-32-24-19/h1-10,15-16H,11-14H2/b10-9+.
What are the key properties of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 480.58 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 46628074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).