7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C22H24ClN3O3S — CID 16803367

IUPAC7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc3c2N1CCC3
InChIInChI=1S/C22H24ClN3O3S/c23-18-4-1-5-19(15-18)24-9-11-25(12-10-24)30(28,29)20-13-16-3-2-8-26-21(27)7-6-17(14-20)22(16)26/h1,4-5,13-15H,2-3,6-12H2
InChIKeySYKRCGNLQLUXHY-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.08
Rot. Bonds3

About 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 16803367) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID16803367
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc3c2N1CCC3
InChIInChI=1S/C22H24ClN3O3S/c23-18-4-1-5-19(15-18)24-9-11-25(12-10-24)30(28,29)20-13-16-3-2-8-26-21(27)7-6-17(14-20)22(16)26/h1,4-5,13-15H,2-3,6-12H2
InChIKeySYKRCGNLQLUXHY-UHFFFAOYSA-N
XLogP3.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

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

Launch Full Analysis

Related Compounds

6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 22584694
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
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
7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
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-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 22695534
6-(4-benzylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526415
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 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) is 7-[4-(3-chlorophenyl)piperazin-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-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc3c2N1CCC3.
What is the InChIKey of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is SYKRCGNLQLUXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c23-18-4-1-5-19(15-18)24-9-11-25(12-10-24)30(28,29)20-13-16-3-2-8-26-21(27)7-6-17(14-20)22(16)26/h1,4-5,13-15H,2-3,6-12H2.
What are the key properties of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 445.97 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 16803367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).