ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate

C15H19N3O5S2 — CID 3237519

IUPACethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)CC1
InChIInChI=1S/C15H19N3O5S2/c1-2-23-15(20)17-5-7-18(8-6-17)25(21,22)11-3-4-12-13(9-11)24-10-14(19)16-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChIKeyJYDNGGLSEWJSMA-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.19
Rot. Bonds3

About ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate

ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 3237519) has the molecular formula C15H19N3O5S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID3237519
Molecular FormulaC15H19N3O5S2
Molecular Weight385.47 g/mol
Exact Mass385.08
IUPAC Nameethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)CC1
InChIInChI=1S/C15H19N3O5S2/c1-2-23-15(20)17-5-7-18(8-6-17)25(21,22)11-3-4-12-13(9-11)24-10-14(19)16-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChIKeyJYDNGGLSEWJSMA-UHFFFAOYSA-N
XLogP1.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate (CID 3237519) is ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)CC1.
What is the InChIKey of ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is JYDNGGLSEWJSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S2/c1-2-23-15(20)17-5-7-18(8-6-17)25(21,22)11-3-4-12-13(9-11)24-10-14(19)16-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,19).
What are the key properties of ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate?
ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3237519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).