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

C26H23FN2O4S — CID 6554285

IUPACmethyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C26H23FN2O4S/c1-33-26(30)17-7-5-16(6-8-17)25-22-4-2-3-21(22)23-15-20(13-14-24(23)28-25)34(31,32)29-19-11-9-18(27)10-12-19/h2-3,5-15,21-22,25,28-29H,4H2,1H3/t21-,22+,25+/m0/s1
InChIKeyNIOKYXHEYWAKCP-SGIRGMQISA-N
MW478.55 g/mol
LogP5.24
Rot. Bonds5

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

methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 6554285) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID6554285
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Namemethyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C26H23FN2O4S/c1-33-26(30)17-7-5-16(6-8-17)25-22-4-2-3-21(22)23-15-20(13-14-24(23)28-25)34(31,32)29-19-11-9-18(27)10-12-19/h2-3,5-15,21-22,25,28-29H,4H2,1H3/t21-,22+,25+/m0/s1
InChIKeyNIOKYXHEYWAKCP-SGIRGMQISA-N
XLogP5.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.24
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-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21234054
methyl 4-[(3aR,4S,9bS)-8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 22331734
methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 22193612
methyl 4-[(3aR,4S,9bS)-8-[(2-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 53298041
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
4-[[(3aR,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 6559773
4-[[(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 25044169
4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 21215712
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6969533
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6969534
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776094

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 6554285) is methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)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-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is NIOKYXHEYWAKCP-SGIRGMQISA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-33-26(30)17-7-5-16(6-8-17)25-22-4-2-3-21(22)23-15-20(13-14-24(23)28-25)34(31,32)29-19-11-9-18(27)10-12-19/h2-3,5-15,21-22,25,28-29H,4H2,1H3/t21-,22+,25+/m0/s1.
What are the key properties of methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 478.55 g/mol, XLogP of 5.24, 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-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 6554285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).