4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C19H20N4O2S2 — CID 1120780

IUPAC4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H20N4O2S2/c24-27(25,18-10-4-9-17-19(18)21-26-20-17)23-14-12-22(13-15-23)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/b8-5+
InChIKeyPVIJATJBOZEYAB-VMPITWQZSA-N
MW400.53 g/mol
LogP2.71
Rot. Bonds5

About 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 1120780) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID1120780
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H20N4O2S2/c24-27(25,18-10-4-9-17-19(18)21-26-20-17)23-14-12-22(13-15-23)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/b8-5+
InChIKeyPVIJATJBOZEYAB-VMPITWQZSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 1120780) is 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is PVIJATJBOZEYAB-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c24-27(25,18-10-4-9-17-19(18)21-26-20-17)23-14-12-22(13-15-23)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/b8-5+.
What are the key properties of 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 400.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 1120780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).