ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate

C17H22N2O5S2 — CID 22550129

IUPACethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIInChI=1S/C17H22N2O5S2/c1-3-24-17(21)12-6-8-19(9-7-12)26(22,23)13-4-5-15-14(10-13)18-16(20)11(2)25-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,20)
InChIKeyHNHBLOGILCNDBH-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.08
Rot. Bonds4

About ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 22550129) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID22550129
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Nameethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIInChI=1S/C17H22N2O5S2/c1-3-24-17(21)12-6-8-19(9-7-12)26(22,23)13-4-5-15-14(10-13)18-16(20)11(2)25-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,20)
InChIKeyHNHBLOGILCNDBH-UHFFFAOYSA-N
XLogP2.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate (CID 22550129) is ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1.
What is the InChIKey of ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is HNHBLOGILCNDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-3-24-17(21)12-6-8-19(9-7-12)26(22,23)13-4-5-15-14(10-13)18-16(20)11(2)25-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,20).
What are the key properties of ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 22550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).