4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C12H16N4O2S2 — CID 1091549

IUPAC4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C12H16N4O2S2/c1-2-15-6-8-16(9-7-15)20(17,18)11-5-3-4-10-12(11)14-19-13-10/h3-5H,2,6-9H2,1H3
InChIKeyIYFIKIDZRDXBPB-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.02
Rot. Bonds3

About 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 1091549) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID1091549
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C12H16N4O2S2/c1-2-15-6-8-16(9-7-15)20(17,18)11-5-3-4-10-12(11)14-19-13-10/h3-5H,2,6-9H2,1H3
InChIKeyIYFIKIDZRDXBPB-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 1091549) is 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is CCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is IYFIKIDZRDXBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-2-15-6-8-16(9-7-15)20(17,18)11-5-3-4-10-12(11)14-19-13-10/h3-5H,2,6-9H2,1H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 312.42 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 1091549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).