3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one

C16H20N4O5S2 — CID 95807617

IUPAC3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20N4O5S2/c21-16-14-3-1-2-4-15(14)17-18-20(16)12-5-8-19(9-6-12)27(24,25)13-7-10-26(22,23)11-13/h1-4,12-13H,5-11H2/t13-/m0/s1
InChIKeyNQDNVEBMCOAZHW-ZDUSSCGKSA-N
MW412.49 g/mol
LogP-0.05
Rot. Bonds3

About 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one

3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one (PubChem CID 95807617) has the molecular formula C16H20N4O5S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
PubChem CID95807617
Molecular FormulaC16H20N4O5S2
Molecular Weight412.49 g/mol
Exact Mass412.09
IUPAC Name3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20N4O5S2/c21-16-14-3-1-2-4-15(14)17-18-20(16)12-5-8-19(9-6-12)27(24,25)13-7-10-26(22,23)11-13/h1-4,12-13H,5-11H2/t13-/m0/s1
InChIKeyNQDNVEBMCOAZHW-ZDUSSCGKSA-N
XLogP-0.05
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one (CID 95807617) is 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1C1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is NQDNVEBMCOAZHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O5S2/c21-16-14-3-1-2-4-15(14)17-18-20(16)12-5-8-19(9-6-12)27(24,25)13-7-10-26(22,23)11-13/h1-4,12-13H,5-11H2/t13-/m0/s1.
What are the key properties of 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 412.49 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 95807617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).