N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C27H28N2O5S — CID 17237753

IUPACN-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(OC)c(O)c2)N3)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-34-19-10-8-18(9-11-19)29-35(31,32)20-12-13-24-23(16-20)21-5-4-6-22(21)27(28-24)17-7-14-26(33-2)25(30)15-17/h4-5,7-16,21-22,27-30H,3,6H2,1-2H3
InChIKeyBSNMZJTUNXZDKZ-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.43
Rot. Bonds7

About N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237753) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17237753
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(OC)c(O)c2)N3)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-34-19-10-8-18(9-11-19)29-35(31,32)20-12-13-24-23(16-20)21-5-4-6-22(21)27(28-24)17-7-14-26(33-2)25(30)15-17/h4-5,7-16,21-22,27-30H,3,6H2,1-2H3
InChIKeyBSNMZJTUNXZDKZ-UHFFFAOYSA-N
XLogP5.43
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538457
N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238412
4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237767
(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 40580137
(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538503
4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239672
N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2975383
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776094
4-(4-ethoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242212
methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21234054
N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241129
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538389

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237753) is N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(OC)c(O)c2)N3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is BSNMZJTUNXZDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-34-19-10-8-18(9-11-19)29-35(31,32)20-12-13-24-23(16-20)21-5-4-6-22(21)27(28-24)17-7-14-26(33-2)25(30)15-17/h4-5,7-16,21-22,27-30H,3,6H2,1-2H3.
What are the key properties of N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 492.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).