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

C22H23ClN2O2S — CID 17239503

IUPAC4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2)N1CCCC1
InChIInChI=1S/C22H23ClN2O2S/c23-20-9-2-1-6-18(20)22-17-8-5-7-16(17)19-14-15(10-11-21(19)24-22)28(26,27)25-12-3-4-13-25/h1-2,5-7,9-11,14,16-17,22,24H,3-4,8,12-13H2
InChIKeyZHECLSNYNHREBO-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.95
Rot. Bonds3

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

4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239503) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17239503
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2)N1CCCC1
InChIInChI=1S/C22H23ClN2O2S/c23-20-9-2-1-6-18(20)22-17-8-5-7-16(17)19-14-15(10-11-21(19)24-22)28(26,27)25-12-3-4-13-25/h1-2,5-7,9-11,14,16-17,22,24H,3-4,8,12-13H2
InChIKeyZHECLSNYNHREBO-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242856
4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239483
8-(azepan-1-ylsulfonyl)-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242523
4-(2-chlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239509
8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243498
8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241322
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-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240160
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741
4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240311

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239503) is 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2)N1CCCC1.
What is the InChIKey of 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is ZHECLSNYNHREBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c23-20-9-2-1-6-18(20)22-17-8-5-7-16(17)19-14-15(10-11-21(19)24-22)28(26,27)25-12-3-4-13-25/h1-2,5-7,9-11,14,16-17,22,24H,3-4,8,12-13H2.
What are the key properties of 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 414.96 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).