(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H26N2O3S — CID 98776094

IUPAC(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C)cc2)N3)cc1
InChIInChI=1S/C26H26N2O3S/c1-17-6-8-18(9-7-17)26-23-5-3-4-22(23)24-16-21(14-15-25(24)27-26)32(29,30)28-19-10-12-20(31-2)13-11-19/h3-4,6-16,22-23,26-28H,5H2,1-2H3/t22-,23+,26+/m1/s1
InChIKeyIBIOMFGDGXSFOT-UMFSSWHCSA-N
MW446.57 g/mol
LogP5.63
Rot. Bonds5

About (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 98776094) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID98776094
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C)cc2)N3)cc1
InChIInChI=1S/C26H26N2O3S/c1-17-6-8-18(9-7-17)26-23-5-3-4-22(23)24-16-21(14-15-25(24)27-26)32(29,30)28-19-10-12-20(31-2)13-11-19/h3-4,6-16,22-23,26-28H,5H2,1-2H3/t22-,23+,26+/m1/s1
InChIKeyIBIOMFGDGXSFOT-UMFSSWHCSA-N
XLogP5.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.63
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'}

Analyze (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21234054
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
4-(2,3-dichlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241238
N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4076246
(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 21215710
(3aR,4R,9bS)-N-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 25045148
methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6554285
(3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538499
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6969533
(3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126009287
(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,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6969534

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 98776094) is (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C)cc2)N3)cc1.
What is the InChIKey of (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is IBIOMFGDGXSFOT-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-17-6-8-18(9-7-17)26-23-5-3-4-22(23)24-16-21(14-15-25(24)27-26)32(29,30)28-19-10-12-20(31-2)13-11-19/h3-4,6-16,22-23,26-28H,5H2,1-2H3/t22-,23+,26+/m1/s1.
What are the key properties of (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 446.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 98776094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).