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

C19H25N3O5S — CID 8548940

IUPAC(2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOCC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@H](C)N4C(=O)CC3)CC1
InChIInChI=1S/C19H25N3O5S/c1-13-9-15-11-16(10-14-3-4-17(23)22(13)19(14)15)28(25,26)21-7-5-20(6-8-21)18(24)12-27-2/h10-11,13H,3-9,12H2,1-2H3/t13-/m0/s1
InChIKeyJQKVIQBPUIAYIJ-ZDUSSCGKSA-N
MW407.49 g/mol
LogP0.39
Rot. Bonds4

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

(2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 8548940) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name(2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID8548940
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name(2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOCC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@H](C)N4C(=O)CC3)CC1
InChIInChI=1S/C19H25N3O5S/c1-13-9-15-11-16(10-14-3-4-17(23)22(13)19(14)15)28(25,26)21-7-5-20(6-8-21)18(24)12-27-2/h10-11,13H,3-9,12H2,1-2H3/t13-/m0/s1
InChIKeyJQKVIQBPUIAYIJ-ZDUSSCGKSA-N
XLogP0.39
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[[(2R)-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]sulfonyl]piperazine-1-carboxylate
CID 8549055
(2R)-2-methyl-6-(4-pentanoylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 8548876
1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 61109396
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
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
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
6-(4-propanoylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 110817203
[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
CID 9290831
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
CID 83083828

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 8548940) is (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COCC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)C[C@H](C)N4C(=O)CC3)CC1.
What is the InChIKey of (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is JQKVIQBPUIAYIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-13-9-15-11-16(10-14-3-4-17(23)22(13)19(14)15)28(25,26)21-7-5-20(6-8-21)18(24)12-27-2/h10-11,13H,3-9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
(2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 407.49 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonyl-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 8548940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).