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

C27H28N2O2S — CID 21215710

IUPAC(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3C3C=CCC32)cc1
InChIInChI=1S/C27H28N2O2S/c1-17-7-10-20(11-8-17)27-23-6-4-5-22(23)24-16-21(12-14-26(24)28-27)32(30,31)29-25-13-9-18(2)15-19(25)3/h4-5,7-16,22-23,27-29H,6H2,1-3H3/t22?,23?,27-/m1/s1
InChIKeyNUNRFKNXAHVCNW-IJQWPOMLSA-N
MW444.60 g/mol
LogP6.24
Rot. Bonds4

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

(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 21215710) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID21215710
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3C3C=CCC32)cc1
InChIInChI=1S/C27H28N2O2S/c1-17-7-10-20(11-8-17)27-23-6-4-5-22(23)24-16-21(12-14-26(24)28-27)32(30,31)29-25-13-9-18(2)15-19(25)3/h4-5,7-16,22-23,27-29H,6H2,1-3H3/t22?,23?,27-/m1/s1
InChIKeyNUNRFKNXAHVCNW-IJQWPOMLSA-N
XLogP6.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.24
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 (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-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

Related Compounds

(4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 110209017
(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11836926
(4R)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 110209001
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776094
4-(4-fluorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 5081531
(3aR,4S,9bS)-N-(4-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538306
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
4-[(3aS,4R,9bR)-8-[(5-chloro-2-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193590
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547513
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
(3aR,4R)-4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 170925244

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 21215710) is (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3C3C=CCC32)cc1.
What is the InChIKey of (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is NUNRFKNXAHVCNW-IJQWPOMLSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-17-7-10-20(11-8-17)27-23-6-4-5-22(23)24-16-21(12-14-26(24)28-27)32(30,31)29-25-13-9-18(2)15-19(25)3/h4-5,7-16,22-23,27-29H,6H2,1-3H3/t22?,23?,27-/m1/s1.
What are the key properties of (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 444.60 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 21215710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).