3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one

C18H26N6O4S — CID 30901046

IUPAC3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H]1CN(S(=O)(=O)N2CCN(Cn3nnc4ccccc4c3=O)CC2)C[C@@H](C)O1
InChIInChI=1S/C18H26N6O4S/c1-14-11-23(12-15(2)28-14)29(26,27)22-9-7-21(8-10-22)13-24-18(25)16-5-3-4-6-17(16)19-20-24/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyADAQMRXLTWWUMV-HUUCEWRRSA-N
MW422.51 g/mol
LogP-0.28
Rot. Bonds4

About 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 30901046) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID30901046
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H]1CN(S(=O)(=O)N2CCN(Cn3nnc4ccccc4c3=O)CC2)C[C@@H](C)O1
InChIInChI=1S/C18H26N6O4S/c1-14-11-23(12-15(2)28-14)29(26,27)22-9-7-21(8-10-22)13-24-18(25)16-5-3-4-6-17(16)19-20-24/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyADAQMRXLTWWUMV-HUUCEWRRSA-N
XLogP-0.28
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 30901046) is 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one is C[C@@H]1CN(S(=O)(=O)N2CCN(Cn3nnc4ccccc4c3=O)CC2)C[C@@H](C)O1.
What is the InChIKey of 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ADAQMRXLTWWUMV-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-14-11-23(12-15(2)28-14)29(26,27)22-9-7-21(8-10-22)13-24-18(25)16-5-3-4-6-17(16)19-20-24/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 422.51 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 30901046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).