4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C23H26ClN3O2S — CID 17239511

IUPAC4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2Cl)N3)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-26-11-13-27(14-12-26)30(28,29)16-9-10-22-20(15-16)17-6-4-7-18(17)23(25-22)19-5-2-3-8-21(19)24/h2-6,8-10,15,17-18,23,25H,7,11-14H2,1H3
InChIKeyJNCQFZUXRIAJTR-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.10
Rot. Bonds3

About 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239511) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17239511
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2Cl)N3)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-26-11-13-27(14-12-26)30(28,29)16-9-10-22-20(15-16)17-6-4-7-18(17)23(25-22)19-5-2-3-8-21(19)24/h2-6,8-10,15,17-18,23,25H,7,11-14H2,1H3
InChIKeyJNCQFZUXRIAJTR-UHFFFAOYSA-N
XLogP4.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239376
4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239483
8-(4-methylpiperazin-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237928
8-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
4-(2-chlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239509
8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241322
4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242856
8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243498
4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol
CID 17236746
8-(azepan-1-ylsulfonyl)-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242523
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239511) is 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CN1CCN(S(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2Cl)N3)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is JNCQFZUXRIAJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-26-11-13-27(14-12-26)30(28,29)16-9-10-22-20(15-16)17-6-4-7-18(17)23(25-22)19-5-2-3-8-21(19)24/h2-6,8-10,15,17-18,23,25H,7,11-14H2,1H3.
What are the key properties of 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 444.00 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).