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

C27H26N2O5S — CID 21234054

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

methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 21234054) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 21234054
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C27H26N2O5S/c1-33-20-12-10-19(11-13-20)29-35(31,32)21-14-15-25-24(16-21)22-4-3-5-23(22)26(28-25)17-6-8-18(9-7-17)27(30)34-2/h3-4,6-16,22-23,26,28-29H,5H2,1-2H3/t22?,23?,26-/m1/s1
• InChIKey: CPBFYPBQPSTYSI-QGPIEZSZSA-N
• XLogP: 5.11
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 21234054) is methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3C3C=CCC32)cc1.

What is the InChIKey of methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The InChIKey is CPBFYPBQPSTYSI-QGPIEZSZSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-33-20-12-10-19(11-13-20)29-35(31,32)21-14-15-25-24(16-21)22-4-3-5-23(22)26(28-25)17-6-8-18(9-7-17)27(30)34-2/h3-4,6-16,22-23,26,28-29H,5H2,1-2H3/t22?,23?,26-/m1/s1.

What are the key properties of methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 490.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 21234054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).