N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H25N3O5S — CID 17240908

IUPACN-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2
InChIInChI=1S/C26H25N3O5S/c1-2-28(17-7-4-3-5-8-17)35(33,34)19-12-13-24-22(16-19)20-9-6-10-21(20)26(27-24)23-15-18(29(31)32)11-14-25(23)30/h3-9,11-16,20-21,26-27,30H,2,10H2,1H3
InChIKeyFKVSKLCKKGYYTO-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.34
Rot. Bonds6

About N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240908) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17240908
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2
InChIInChI=1S/C26H25N3O5S/c1-2-28(17-7-4-3-5-8-17)35(33,34)19-12-13-24-22(16-19)20-9-6-10-21(20)26(27-24)23-15-18(29(31)32)11-14-25(23)30/h3-9,11-16,20-21,26-27,30H,2,10H2,1H3
InChIKeyFKVSKLCKKGYYTO-UHFFFAOYSA-N
XLogP5.34
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-ethyl-4-naphthalen-1-yl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239183
4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239335
4-(3-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238526
4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240634
2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
CID 17240926
4-nitro-2-(8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241010
4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240903
N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide
CID 17241066
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505
4-nitro-2-(8-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241014
N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240474

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240908) is N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2.
What is the InChIKey of N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is FKVSKLCKKGYYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-2-28(17-7-4-3-5-8-17)35(33,34)19-12-13-24-22(16-19)20-9-6-10-21(20)26(27-24)23-15-18(29(31)32)11-14-25(23)30/h3-9,11-16,20-21,26-27,30H,2,10H2,1H3.
What are the key properties of N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 491.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).