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

C25H23N3O6S — CID 17240903

IUPAC4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cc([N+](=O)[O-])ccc2O)N3)cc1
InChIInChI=1S/C25H23N3O6S/c1-34-17-8-5-15(6-9-17)27-35(32,33)18-10-11-23-21(14-18)19-3-2-4-20(19)25(26-23)22-13-16(28(30)31)7-12-24(22)29/h2-3,5-14,19-20,25-27,29H,4H2,1H3
InChIKeySGPCBMCCHDUNDU-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.94
Rot. Bonds6

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

4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240903) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17240903
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cc([N+](=O)[O-])ccc2O)N3)cc1
InChIInChI=1S/C25H23N3O6S/c1-34-17-8-5-15(6-9-17)27-35(32,33)18-10-11-23-21(14-18)19-3-2-4-20(19)25(26-23)22-13-16(28(30)31)7-12-24(22)29/h2-3,5-14,19-20,25-27,29H,4H2,1H3
InChIKeySGPCBMCCHDUNDU-UHFFFAOYSA-N
XLogP4.94
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538511
(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 40580137
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776094
2-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
CID 17240926
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-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2975383
4-(2,3-dichlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241238
4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240472
(3aS,4R,9bS)-4-(2-chloro-5-nitrophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969686
(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433691
4-nitro-2-(8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241010
N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240908

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240903) is 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cc([N+](=O)[O-])ccc2O)N3)cc1.
What is the InChIKey of 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is SGPCBMCCHDUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-34-17-8-5-15(6-9-17)27-35(32,33)18-10-11-23-21(14-18)19-3-2-4-20(19)25(26-23)22-13-16(28(30)31)7-12-24(22)29/h2-3,5-14,19-20,25-27,29H,4H2,1H3.
What are the key properties of 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 493.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).