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

C19H18N4O3S2 — CID 42570659

IUPAC(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H18N4O3S2/c24-18(10-9-15-5-2-1-3-6-15)22-11-13-23(14-12-22)28(25,26)17-8-4-7-16-19(17)21-27-20-16/h1-10H,11-14H2/b10-9+
InChIKeyDGWOSMTXCNPIEJ-MDZDMXLPSA-N
MW414.51 g/mol
LogP2.24
Rot. Bonds4

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

(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42570659) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID42570659
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H18N4O3S2/c24-18(10-9-15-5-2-1-3-6-15)22-11-13-23(14-12-22)28(25,26)17-8-4-7-16-19(17)21-27-20-16/h1-10H,11-14H2/b10-9+
InChIKeyDGWOSMTXCNPIEJ-MDZDMXLPSA-N
XLogP2.24
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 46628074
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone
CID 34650532
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43010676
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60520755
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
CID 29128175

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 42570659) is (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is DGWOSMTXCNPIEJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c24-18(10-9-15-5-2-1-3-6-15)22-11-13-23(14-12-22)28(25,26)17-8-4-7-16-19(17)21-27-20-16/h1-10H,11-14H2/b10-9+.
What are the key properties of (E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 414.51 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylprop-2-en-1-one is sourced from PubChem (CID 42570659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).