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

C26H25N3O5S — CID 2975383

IUPACN-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cccc([N+](=O)[O-])c2)N3)cc1
InChIInChI=1S/C26H25N3O5S/c1-2-34-20-11-9-18(10-12-20)28-35(32,33)21-13-14-25-24(16-21)22-7-4-8-23(22)26(27-25)17-5-3-6-19(15-17)29(30)31/h3-7,9-16,22-23,26-28H,2,8H2,1H3
InChIKeyDNXTXNYDHDNNII-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.62
Rot. Bonds7

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

N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 2975383) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID2975383
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cccc([N+](=O)[O-])c2)N3)cc1
InChIInChI=1S/C26H25N3O5S/c1-2-34-20-11-9-18(10-12-20)28-35(32,33)21-13-14-25-24(16-21)22-7-4-8-23(22)26(27-25)17-5-3-6-19(15-17)29(30)31/h3-7,9-16,22-23,26-28H,2,8H2,1H3
InChIKeyDNXTXNYDHDNNII-UHFFFAOYSA-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

(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-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538457
N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237753
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-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538503
N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241129
(3aR,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6555469
4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239672
4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240903
4-(4-ethoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242212
(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-[(3aS,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 40521538

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 2975383) is N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cccc([N+](=O)[O-])c2)N3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is DNXTXNYDHDNNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-2-34-20-11-9-18(10-12-20)28-35(32,33)21-13-14-25-24(16-21)22-7-4-8-23(22)26(27-25)17-5-3-6-19(15-17)29(30)31/h3-7,9-16,22-23,26-28H,2,8H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-(4-ethoxyphenyl)-4-(3-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 N-(4-ethoxyphenyl)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 2975383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).