1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone

C21H22N4O3S3 — CID 4811736

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O3S3/c26-18(13-29-20-19-16-7-4-8-17(16)30-21(19)23-14-22-20)24-9-11-25(12-10-24)31(27,28)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2
InChIKeyOYIRJNVMXQOSJM-UHFFFAOYSA-N
MW474.63 g/mol
LogP2.81
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone (PubChem CID 4811736) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
PubChem CID4811736
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCC3)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O3S3/c26-18(13-29-20-19-16-7-4-8-17(16)30-21(19)23-14-22-20)24-9-11-25(12-10-24)31(27,28)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2
InChIKeyOYIRJNVMXQOSJM-UHFFFAOYSA-N
XLogP2.81
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone with MolForge

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Related Compounds

1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783331
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2652588
1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 4814061
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 1144529
1-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 7886314
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2385126
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 26757221
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1176276
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone (CID 4811736) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone is O=C(CSc1ncnc2sc3c(c12)CCC3)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
The InChIKey is OYIRJNVMXQOSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c26-18(13-29-20-19-16-7-4-8-17(16)30-21(19)23-14-22-20)24-9-11-25(12-10-24)31(27,28)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone has a molecular weight of 474.63 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone is sourced from PubChem (CID 4811736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).