6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C21H22ClN3O3S — CID 22584694

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESO=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc3c2N1CCC3
InChIInChI=1S/C21H22ClN3O3S/c22-17-4-1-5-18(14-17)23-7-9-24(10-8-23)29(27,28)19-11-15-3-2-6-25-20(26)13-16(12-19)21(15)25/h1,4-5,11-12,14H,2-3,6-10,13H2
InChIKeyNSPILSWIVZRNBP-UHFFFAOYSA-N
MW431.95 g/mol
LogP2.69
Rot. Bonds3

About 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 22584694) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID22584694
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESO=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc3c2N1CCC3
InChIInChI=1S/C21H22ClN3O3S/c22-17-4-1-5-18(14-17)23-7-9-24(10-8-23)29(27,28)19-11-15-3-2-6-25-20(26)13-16(12-19)21(15)25/h1,4-5,11-12,14H,2-3,6-10,13H2
InChIKeyNSPILSWIVZRNBP-UHFFFAOYSA-N
XLogP2.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7287011
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 22695534
4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44599035
1-(3-chlorophenyl)-4-(4-cyclohexylphenyl)sulfonylpiperazine
CID 1260990

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 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) is 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc3c2N1CCC3.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is NSPILSWIVZRNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-17-4-1-5-18(14-17)23-7-9-24(10-8-23)29(27,28)19-11-15-3-2-6-25-20(26)13-16(12-19)21(15)25/h1,4-5,11-12,14H,2-3,6-10,13H2.
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 431.95 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 22584694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).