ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate

C13H16N4O4S2 — CID 3236286

IUPACethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C13H16N4O4S2/c1-2-21-13(18)16-6-8-17(9-7-16)23(19,20)11-5-3-4-10-12(11)15-22-14-10/h3-5H,2,6-9H2,1H3
InChIKeyHKKDICPLWRXOEP-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.15
Rot. Bonds3

About ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate

ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate (PubChem CID 3236286) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate
PubChem CID3236286
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC Nameethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C13H16N4O4S2/c1-2-21-13(18)16-6-8-17(9-7-16)23(19,20)11-5-3-4-10-12(11)15-22-14-10/h3-5H,2,6-9H2,1H3
InChIKeyHKKDICPLWRXOEP-UHFFFAOYSA-N
XLogP1.15
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate (CID 3236286) is ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate?
The InChIKey is HKKDICPLWRXOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-2-21-13(18)16-6-8-17(9-7-16)23(19,20)11-5-3-4-10-12(11)15-22-14-10/h3-5H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate?
ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3236286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).