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

C26H25ClN2O2S — CID 6547509

IUPAC(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C26H25ClN2O2S/c1-16-9-11-18(12-10-16)26-21-6-3-5-20(21)22-15-19(13-14-25(22)28-26)32(30,31)29-24-8-4-7-23(27)17(24)2/h3-5,7-15,20-21,26,28-29H,6H2,1-2H3/t20-,21+,26+/m0/s1
InChIKeyLRBFOZKFZIWXDV-LZCXECNNSA-N
MW465.02 g/mol
LogP6.58
Rot. Bonds4

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

(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 6547509) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID6547509
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C26H25ClN2O2S/c1-16-9-11-18(12-10-16)26-21-6-3-5-20(21)22-15-19(13-14-25(22)28-26)32(30,31)29-24-8-4-7-23(27)17(24)2/h3-5,7-15,20-21,26,28-29H,6H2,1-2H3/t20-,21+,26+/m0/s1
InChIKeyLRBFOZKFZIWXDV-LZCXECNNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 6547509) is (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is LRBFOZKFZIWXDV-LZCXECNNSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-16-9-11-18(12-10-16)26-21-6-3-5-20(21)22-15-19(13-14-25(22)28-26)32(30,31)29-24-8-4-7-23(27)17(24)2/h3-5,7-15,20-21,26,28-29H,6H2,1-2H3/t20-,21+,26+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-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)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 6547509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).