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

C23H26ClN3O2S — CID 17239376

IUPAC4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(Cl)cc2)N3)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-26-11-13-27(14-12-26)30(28,29)18-9-10-22-21(15-18)19-3-2-4-20(19)23(25-22)16-5-7-17(24)8-6-16/h2-3,5-10,15,19-20,23,25H,4,11-14H2,1H3
InChIKeyNTFMATRYGUUETK-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.10
Rot. Bonds3

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

4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239376) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17239376
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(Cl)cc2)N3)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-26-11-13-27(14-12-26)30(28,29)18-9-10-22-21(15-18)19-3-2-4-20(19)23(25-22)16-5-7-17(24)8-6-16/h2-3,5-10,15,19-20,23,25H,4,11-14H2,1H3
InChIKeyNTFMATRYGUUETK-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-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239511
8-(4-methylpiperazin-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237928
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
8-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240160
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236909
4-[4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 51419260
2,4-dichloro-6-(8-morpholin-4-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17239667
4-(4-chlorophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239380
4-[[(3aR,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 6559773

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239376) is 4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-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(c2ccc(Cl)cc2)N3)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NTFMATRYGUUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-26-11-13-27(14-12-26)30(28,29)18-9-10-22-21(15-18)19-3-2-4-20(19)23(25-22)16-5-7-17(24)8-6-16/h2-3,5-10,15,19-20,23,25H,4,11-14H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-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-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).