ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate

C16H20N2O5S2 — CID 22550005

IUPACethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C16H20N2O5S2/c1-2-23-16(20)11-5-7-18(8-6-11)25(21,22)12-3-4-14-13(9-12)17-15(19)10-24-14/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,19)
InChIKeyXGHKWRXGFJUDOB-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.69
Rot. Bonds4

About ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 22550005) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID22550005
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Nameethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C16H20N2O5S2/c1-2-23-16(20)11-5-7-18(8-6-11)25(21,22)12-3-4-14-13(9-12)17-15(19)10-24-14/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,19)
InChIKeyXGHKWRXGFJUDOB-UHFFFAOYSA-N
XLogP1.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate (CID 22550005) is ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1.
What is the InChIKey of ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is XGHKWRXGFJUDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c1-2-23-16(20)11-5-7-18(8-6-11)25(21,22)12-3-4-14-13(9-12)17-15(19)10-24-14/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,19).
What are the key properties of ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 22550005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).