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

C26H24N2O5S — CID 3136304

IUPAC4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIInChI=1S/C26H24N2O5S/c1-33-19-5-2-4-18(14-19)28-34(31,32)20-12-13-24-23(15-20)21-6-3-7-22(21)25(27-24)16-8-10-17(11-9-16)26(29)30/h2-6,8-15,21-22,25,27-28H,7H2,1H3,(H,29,30)
InChIKeySOAFFYNTNJRBTG-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.02
Rot. Bonds6

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

4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 3136304) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID3136304
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIInChI=1S/C26H24N2O5S/c1-33-19-5-2-4-18(14-19)28-34(31,32)20-12-13-24-23(15-20)21-6-3-7-22(21)25(27-24)16-8-10-17(11-9-16)26(29)30/h2-6,8-15,21-22,25,27-28H,7H2,1H3,(H,29,30)
InChIKeySOAFFYNTNJRBTG-UHFFFAOYSA-N
XLogP5.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.02
H-Bond Donors ≤ 53
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 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 3136304) is 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1.
What is the InChIKey of 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is SOAFFYNTNJRBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-33-19-5-2-4-18(14-19)28-34(31,32)20-12-13-24-23(15-20)21-6-3-7-22(21)25(27-24)16-8-10-17(11-9-16)26(29)30/h2-6,8-15,21-22,25,27-28H,7H2,1H3,(H,29,30).
What are the key properties of 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 476.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 3136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).