1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone

C21H23N3O5S2 — CID 20961686

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone
SMILESO=C(CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3O5S2/c25-21(24-10-8-17(9-11-24)12-16-4-2-1-3-5-16)14-30(26,27)18-6-7-19-20(13-18)31(28,29)23-15-22-19/h1-7,13,15,17H,8-12,14H2,(H,22,23)
InChIKeyMTHMIASRSOKORF-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.08
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone (PubChem CID 20961686) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone
PubChem CID20961686
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone
SMILESO=C(CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3O5S2/c25-21(24-10-8-17(9-11-24)12-16-4-2-1-3-5-16)14-30(26,27)18-6-7-19-20(13-18)31(28,29)23-15-22-19/h1-7,13,15,17H,8-12,14H2,(H,22,23)
InChIKeyMTHMIASRSOKORF-UHFFFAOYSA-N
XLogP2.08
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone (CID 20961686) is 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone is O=C(CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone?
The InChIKey is MTHMIASRSOKORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c25-21(24-10-8-17(9-11-24)12-16-4-2-1-3-5-16)14-30(26,27)18-6-7-19-20(13-18)31(28,29)23-15-22-19/h1-7,13,15,17H,8-12,14H2,(H,22,23).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone has a molecular weight of 461.57 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]ethanone is sourced from PubChem (CID 20961686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).