11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one

C21H24N6O3S — CID 68673641

IUPAC11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CC3=NC4NNC(=O)c5cccc(c54)N3)CC2)cc1
InChIInChI=1S/C21H24N6O3S/c1-14-5-7-15(8-6-14)31(29,30)27-11-9-26(10-12-27)13-18-22-17-4-2-3-16-19(17)20(23-18)24-25-21(16)28/h2-8,20,24H,9-13H2,1H3,(H,22,23)(H,25,28)
InChIKeyDZPMZYUVSXXOLN-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.07
Rot. Bonds4

About 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one

11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one (PubChem CID 68673641) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one.

Molecular Properties

Compound Name11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one
PubChem CID68673641
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CC3=NC4NNC(=O)c5cccc(c54)N3)CC2)cc1
InChIInChI=1S/C21H24N6O3S/c1-14-5-7-15(8-6-14)31(29,30)27-11-9-26(10-12-27)13-18-22-17-4-2-3-16-19(17)20(23-18)24-25-21(16)28/h2-8,20,24H,9-13H2,1H3,(H,22,23)(H,25,28)
InChIKeyDZPMZYUVSXXOLN-UHFFFAOYSA-N
XLogP1.07
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one with MolForge

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Related Compounds

6-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9254526
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
4-(1,3-dioxoisoindol-2-yl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]butanamide
CID 29196602
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455262
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238

Frequently Asked Questions

What is the IUPAC name of 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
The IUPAC name of 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one (CID 68673641) is 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one.
What is the SMILES notation for 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
The canonical SMILES for 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one is Cc1ccc(S(=O)(=O)N2CCN(CC3=NC4NNC(=O)c5cccc(c54)N3)CC2)cc1.
What is the InChIKey of 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
The InChIKey is DZPMZYUVSXXOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-14-5-7-15(8-6-14)31(29,30)27-11-9-26(10-12-27)13-18-22-17-4-2-3-16-19(17)20(23-18)24-25-21(16)28/h2-8,20,24H,9-13H2,1H3,(H,22,23)(H,25,28).
What are the key properties of 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one has a molecular weight of 440.53 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one is sourced from PubChem (CID 68673641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).