(3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H25ClN2O2S — CID 15991264

IUPAC(3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C26H25ClN2O2S/c1-16-5-3-6-17(2)25(16)29-32(30,31)20-13-14-24-23(15-20)21-7-4-8-22(21)26(28-24)18-9-11-19(27)12-10-18/h3-7,9-15,21-22,26,28-29H,8H2,1-2H3/t21-,22+,26+/m0/s1
InChIKeyGHLGNFXLUPXCKQ-VVZHRXSXSA-N
MW465.02 g/mol
LogP6.58
Rot. Bonds4

About (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 15991264) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID15991264
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name(3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C26H25ClN2O2S/c1-16-5-3-6-17(2)25(16)29-32(30,31)20-13-14-24-23(15-20)21-7-4-8-22(21)26(28-24)18-9-11-19(27)12-10-18/h3-7,9-15,21-22,26,28-29H,8H2,1-2H3/t21-,22+,26+/m0/s1
InChIKeyGHLGNFXLUPXCKQ-VVZHRXSXSA-N
XLogP6.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.58
H-Bond Donors ≤ 52
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'}

Analyze (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 15991264) is (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is GHLGNFXLUPXCKQ-VVZHRXSXSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-16-5-3-6-17(2)25(16)29-32(30,31)20-13-14-24-23(15-20)21-7-4-8-22(21)26(28-24)18-9-11-19(27)12-10-18/h3-7,9-15,21-22,26,28-29H,8H2,1-2H3/t21-,22+,26+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 465.02 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 15991264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).