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

C20H26N2O6S2 — CID 22551748

IUPACethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIInChI=1S/C20H26N2O6S2/c1-3-28-20(25)14-6-9-22(10-7-14)18(23)8-11-30(26,27)15-4-5-17-16(12-15)21-19(24)13(2)29-17/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,24)
InChIKeyUOIUYICIKTUCPX-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.08
Rot. Bonds6

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

ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate (PubChem CID 22551748) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
PubChem CID22551748
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Nameethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIInChI=1S/C20H26N2O6S2/c1-3-28-20(25)14-6-9-22(10-7-14)18(23)8-11-30(26,27)15-4-5-17-16(12-15)21-19(24)13(2)29-17/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,24)
InChIKeyUOIUYICIKTUCPX-UHFFFAOYSA-N
XLogP2.08
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate (CID 22551748) is ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1.
What is the InChIKey of ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate?
The InChIKey is UOIUYICIKTUCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-3-28-20(25)14-6-9-22(10-7-14)18(23)8-11-30(26,27)15-4-5-17-16(12-15)21-19(24)13(2)29-17/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,24).
What are the key properties of ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 22551748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).