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

C27H26N2O4S — CID 15991270

IUPACmethyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C27H26N2O4S/c1-17-6-12-20(13-7-17)29-34(31,32)21-14-15-25-24(16-21)22-4-3-5-23(22)26(28-25)18-8-10-19(11-9-18)27(30)33-2/h3-4,6-16,22-23,26,28-29H,5H2,1-2H3/t22-,23+,26+/m0/s1
InChIKeyJWRFBVMNCFWSHD-PPJWLVRDSA-N
MW474.58 g/mol
LogP5.41
Rot. Bonds5

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

methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 15991270) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID15991270
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Namemethyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C27H26N2O4S/c1-17-6-12-20(13-7-17)29-34(31,32)21-14-15-25-24(16-21)22-4-3-5-23(22)26(28-25)18-8-10-19(11-9-18)27(30)33-2/h3-4,6-16,22-23,26,28-29H,5H2,1-2H3/t22-,23+,26+/m0/s1
InChIKeyJWRFBVMNCFWSHD-PPJWLVRDSA-N
XLogP5.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.41
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 15991270) is methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is JWRFBVMNCFWSHD-PPJWLVRDSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-17-6-12-20(13-7-17)29-34(31,32)21-14-15-25-24(16-21)22-4-3-5-23(22)26(28-25)18-8-10-19(11-9-18)27(30)33-2/h3-4,6-16,22-23,26,28-29H,5H2,1-2H3/t22-,23+,26+/m0/s1.
What are the key properties of methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,4S,9bS)-8-[(4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 15991270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).