[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone

C18H15ClN4O3S3 — CID 30582347

IUPAC[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H15ClN4O3S3/c19-12-3-1-2-4-15(12)29(25,26)22-7-5-21(6-8-22)17(24)14-11-13-16(28-14)20-18-23(13)9-10-27-18/h1-4,9-11H,5-8H2
InChIKeyVYLCNVAVUQGAMW-UHFFFAOYSA-N
MW467.00 g/mol
LogP3.41
Rot. Bonds3

About [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone (PubChem CID 30582347) has the molecular formula C18H15ClN4O3S3 and a molecular weight of 467.00 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
PubChem CID30582347
Molecular FormulaC18H15ClN4O3S3
Molecular Weight467.00 g/mol
Exact Mass466.00
IUPAC Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H15ClN4O3S3/c19-12-3-1-2-4-15(12)29(25,26)22-7-5-21(6-8-22)17(24)14-11-13-16(28-14)20-18-23(13)9-10-27-18/h1-4,9-11H,5-8H2
InChIKeyVYLCNVAVUQGAMW-UHFFFAOYSA-N
XLogP3.41
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone with MolForge

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Related Compounds

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51185838
[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46423195
N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 38174130
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029603
N-[(2-chlorophenyl)methyl]-N-methyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 40656205
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9239713
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 26757131
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26757204
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide
CID 30583227
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 37348679
ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
CID 51185674

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone (CID 30582347) is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone is O=C(c1cc2c(nc3sccn32)s1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone?
The InChIKey is VYLCNVAVUQGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S3/c19-12-3-1-2-4-15(12)29(25,26)22-7-5-21(6-8-22)17(24)14-11-13-16(28-14)20-18-23(13)9-10-27-18/h1-4,9-11H,5-8H2.
What are the key properties of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone?
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone has a molecular weight of 467.00 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone is sourced from PubChem (CID 30582347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).