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

C21H24N2O4S — CID 17236782

IUPAC4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2
InChIInChI=1S/C21H24N2O4S/c1-2-10-22-28(26,27)14-7-9-19-18(12-14)15-4-3-5-16(15)21(23-19)17-8-6-13(24)11-20(17)25/h3-4,6-9,11-12,15-16,21-25H,2,5,10H2,1H3
InChIKeyYOAPKEYWCMOIOH-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.61
Rot. Bonds5

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

4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17236782) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17236782
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2
InChIInChI=1S/C21H24N2O4S/c1-2-10-22-28(26,27)14-7-9-19-18(12-14)15-4-3-5-16(15)21(23-19)17-8-6-13(24)11-20(17)25/h3-4,6-9,11-12,15-16,21-25H,2,5,10H2,1H3
InChIKeyYOAPKEYWCMOIOH-UHFFFAOYSA-N
XLogP3.61
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-(4-fluorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243832
4-(3-methylphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242063
4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243986
4-(4-propan-2-ylphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239094
4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol
CID 17236746
4-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
CID 17236745
4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241674
4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17236721
N-benzyl-4-(5-bromo-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238753
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241440
4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238854
4-(2-methylphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241738

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17236782) is 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1O)N2.
What is the InChIKey of 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is YOAPKEYWCMOIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-10-22-28(26,27)14-7-9-19-18(12-14)15-4-3-5-16(15)21(23-19)17-8-6-13(24)11-20(17)25/h3-4,6-9,11-12,15-16,21-25H,2,5,10H2,1H3.
What are the key properties of 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 400.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17236782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).