6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C17H22N2O4S — CID 7526386

IUPAC6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C[C@H](C)O1
InChIInChI=1S/C17H22N2O4S/c1-11-9-18(10-12(2)23-11)24(21,22)15-7-13-3-4-16(20)19-6-5-14(8-15)17(13)19/h7-8,11-12H,3-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyOVAZEUCWEGKKGB-RYUDHWBXSA-N
MW350.44 g/mol
LogP1.32
Rot. Bonds2

About 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 7526386) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID7526386
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C[C@H](C)O1
InChIInChI=1S/C17H22N2O4S/c1-11-9-18(10-12(2)23-11)24(21,22)15-7-13-3-4-16(20)19-6-5-14(8-15)17(13)19/h7-8,11-12H,3-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyOVAZEUCWEGKKGB-RYUDHWBXSA-N
XLogP1.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl fluoride
CID 154832130
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
CID 8548834
ethyl (3S)-1-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperidine-3-carboxylate
CID 7526479
6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 121151121
6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 121146387
6-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122343627
6-(4-benzylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526415
6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526437
6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526414
7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527092
6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 19612122
6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129416823

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 7526386) is 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is C[C@H]1CN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C[C@H](C)O1.
What is the InChIKey of 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is OVAZEUCWEGKKGB-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-9-18(10-12(2)23-11)24(21,22)15-7-13-3-4-16(20)19-6-5-14(8-15)17(13)19/h7-8,11-12H,3-6,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 350.44 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 7526386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).