6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C22H26N3O3S+ — CID 7526414

IUPAC6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2N1CC3
InChIInChI=1S/C22H25N3O3S/c26-21-7-6-18-14-20(15-19-8-9-25(21)22(18)19)29(27,28)24-12-10-23(11-13-24)16-17-4-2-1-3-5-17/h1-5,14-15H,6-13,16H2/p+1
InChIKeyUZSLHUZPZXRXPB-UHFFFAOYSA-O
MW412.54 g/mol
LogP0.61
Rot. Bonds4

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

6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 7526414) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID7526414
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2N1CC3
InChIInChI=1S/C22H25N3O3S/c26-21-7-6-18-14-20(15-19-8-9-25(21)22(18)19)29(27,28)24-12-10-23(11-13-24)16-17-4-2-1-3-5-17/h1-5,14-15H,6-13,16H2/p+1
InChIKeyUZSLHUZPZXRXPB-UHFFFAOYSA-O
XLogP0.61
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-benzylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526415
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
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
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
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
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl fluoride
CID 154832130
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
N-(3,3-diphenylpropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 16823169
7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 20961009
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-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122350940

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 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) is 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2N1CC3.
What is the InChIKey of 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is UZSLHUZPZXRXPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3S/c26-21-7-6-18-14-20(15-19-8-9-25(21)22(18)19)29(27,28)24-12-10-23(11-13-24)16-17-4-2-1-3-5-17/h1-5,14-15H,6-13,16H2/p+1.
What are the key properties of 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 412.54 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 7526414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).