(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H25N3O5S — CID 40580137

IUPAC(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1
InChIInChI=1S/C26H25N3O5S/c1-2-34-20-12-8-18(9-13-20)28-35(32,33)21-14-15-25-24(16-21)22-4-3-5-23(22)26(27-25)17-6-10-19(11-7-17)29(30)31/h3-4,6-16,22-23,26-28H,2,5H2,1H3/t22-,23+,26+/m1/s1
InChIKeyHRNHLSMYFXVRRX-UMFSSWHCSA-N
MW491.57 g/mol
LogP5.62
Rot. Bonds7

About (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 40580137) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID40580137
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1
InChIInChI=1S/C26H25N3O5S/c1-2-34-20-12-8-18(9-13-20)28-35(32,33)21-14-15-25-24(16-21)22-4-3-5-23(22)26(27-25)17-6-10-19(11-7-17)29(30)31/h3-4,6-16,22-23,26-28H,2,5H2,1H3/t22-,23+,26+/m1/s1
InChIKeyHRNHLSMYFXVRRX-UMFSSWHCSA-N
XLogP5.62
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2975383
(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538457
4-(4-ethoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242212
N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237753
4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240903
4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239672
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776094
(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538503
(3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538331
N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238412
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538458
N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241129

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 40580137) is (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1.
What is the InChIKey of (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is HRNHLSMYFXVRRX-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-2-34-20-12-8-18(9-13-20)28-35(32,33)21-14-15-25-24(16-21)22-4-3-5-23(22)26(27-25)17-6-10-19(11-7-17)29(30)31/h3-4,6-16,22-23,26-28H,2,5H2,1H3/t22-,23+,26+/m1/s1.
What are the key properties of (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 491.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 40580137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).