methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C28H28N2O4S — CID 3264460

IUPACmethyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3C=CCC32)cc1
InChIInChI=1S/C28H28N2O4S/c1-17-7-12-21(15-18(17)2)30-35(32,33)22-13-14-26-25(16-22)23-5-4-6-24(23)27(29-26)19-8-10-20(11-9-19)28(31)34-3/h4-5,7-16,23-24,27,29-30H,6H2,1-3H3
InChIKeyHLWMVSWXILODEG-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.72
Rot. Bonds5

About methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 3264460) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID3264460
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Namemethyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3C=CCC32)cc1
InChIInChI=1S/C28H28N2O4S/c1-17-7-12-21(15-18(17)2)30-35(32,33)22-13-14-26-25(16-22)23-5-4-6-24(23)27(29-26)19-8-10-20(11-9-19)28(31)34-3/h4-5,7-16,23-24,27,29-30H,6H2,1-3H3
InChIKeyHLWMVSWXILODEG-UHFFFAOYSA-N
XLogP5.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Related Compounds

4-{8-[(3-methoxyanilino)sulfonyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl}benzoic acid
CID 3136304
MX-69
CID 4075607
4-[(3aR,4S,9bS)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 5322407
Mdm2/xiap-IN-2
CID 156155611
4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 156168421
4-[8-[(3-chloro-2-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 2975144
4-({[4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl}amino)benzoic acid
CID 2978460
methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6554285
Methyl 4-{8-[(4-methylphenyl)sulfamoyl]-3H,3AH,4H,5H,9BH-cyclopenta[C]quinolin-4-YL}benzoate
CID 15991270
Methyl 6-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylate
CID 71540948
methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 118719866
(3aS,4S,9bS)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 168282826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 3264460) is methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3C=CCC32)cc1.
What is the InChIKey of methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is HLWMVSWXILODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-17-7-12-21(15-18(17)2)30-35(32,33)22-13-14-26-25(16-22)23-5-4-6-24(23)27(29-26)19-8-10-20(11-9-19)28(31)34-3/h4-5,7-16,23-24,27,29-30H,6H2,1-3H3.
What are the key properties of methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 488.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 3264460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).