7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C18H26N3O3S+ — CID 7527092

IUPAC7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCC[NH+]1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1
InChIInChI=1S/C18H25N3O3S/c1-2-19-8-10-20(11-9-19)25(23,24)16-12-14-4-3-7-21-17(22)6-5-15(13-16)18(14)21/h12-13H,2-11H2,1H3/p+1
InChIKeyVFDNZNMMXQHXMZ-UHFFFAOYSA-O
MW364.49 g/mol
LogP-0.18
Rot. Bonds3

About 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 7527092) has the molecular formula C18H26N3O3S+ and a molecular weight of 364.49 g/mol. Its IUPAC name is 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID7527092
Molecular FormulaC18H26N3O3S+
Molecular Weight364.49 g/mol
Exact Mass364.17
IUPAC Name7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCC[NH+]1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1
InChIInChI=1S/C18H25N3O3S/c1-2-19-8-10-20(11-9-19)25(23,24)16-12-14-4-3-7-21-17(22)6-5-15(13-16)18(14)21/h12-13H,2-11H2,1H3/p+1
InChIKeyVFDNZNMMXQHXMZ-UHFFFAOYSA-O
XLogP-0.18
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
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-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 16803367
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
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
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
CID 7768351
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
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993171
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl fluoride
CID 154832130
7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7384634
N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527094

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 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) is 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CC[NH+]1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1.
What is the InChIKey of 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is VFDNZNMMXQHXMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O3S/c1-2-19-8-10-20(11-9-19)25(23,24)16-12-14-4-3-7-21-17(22)6-5-15(13-16)18(14)21/h12-13H,2-11H2,1H3/p+1.
What are the key properties of 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 364.49 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 7527092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).