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

C27H28N2O3S — CID 22331736

IUPAC(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[C@H]3C=CC[C@H]32)c1
InChIInChI=1S/C27H28N2O3S/c1-17-10-12-25(18(2)14-17)29-33(30,31)21-11-13-26-24(16-21)22-8-5-9-23(22)27(28-26)19-6-4-7-20(15-19)32-3/h4-8,10-16,22-23,27-29H,9H2,1-3H3/t22-,23+,27+/m0/s1
InChIKeyKOHIICOZPPIQPX-QHWMMSMNSA-N
MW460.60 g/mol
LogP5.94
Rot. Bonds5

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

(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 22331736) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID22331736
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[C@H]3C=CC[C@H]32)c1
InChIInChI=1S/C27H28N2O3S/c1-17-10-12-25(18(2)14-17)29-33(30,31)21-11-13-26-24(16-21)22-8-5-9-23(22)27(28-26)19-6-4-7-20(15-19)32-3/h4-8,10-16,22-23,27-29H,9H2,1-3H3/t22-,23+,27+/m0/s1
InChIKeyKOHIICOZPPIQPX-QHWMMSMNSA-N
XLogP5.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 22331736) is (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[C@H]3C=CC[C@H]32)c1.
What is the InChIKey of (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is KOHIICOZPPIQPX-QHWMMSMNSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-17-10-12-25(18(2)14-17)29-33(30,31)21-11-13-26-24(16-21)22-8-5-9-23(22)27(28-26)19-6-4-7-20(15-19)32-3/h4-8,10-16,22-23,27-29H,9H2,1-3H3/t22-,23+,27+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 460.60 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 22331736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).