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

C22H26N2O3S — CID 17243986

IUPAC4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1)N2
InChIInChI=1S/C22H26N2O3S/c1-3-12-23-28(25,26)17-10-11-21-20(14-17)18-8-5-9-19(18)22(24-21)15-6-4-7-16(13-15)27-2/h4-8,10-11,13-14,18-19,22-24H,3,9,12H2,1-2H3
InChIKeyKGHOXIPKTSJSSP-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.21
Rot. Bonds6

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

4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17243986) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17243986
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1)N2
InChIInChI=1S/C22H26N2O3S/c1-3-12-23-28(25,26)17-10-11-21-20(14-17)18-8-5-9-19(18)22(24-21)15-6-4-7-16(13-15)27-2/h4-8,10-11,13-14,18-19,22-24H,3,9,12H2,1-2H3
InChIKeyKGHOXIPKTSJSSP-UHFFFAOYSA-N
XLogP4.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242063
4-(4-fluorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243832
4-(4-propan-2-ylphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239094
4-(2,4-dihydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17236782
N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4076246
N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243975
8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244007
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
(3aS,4R,9bR)-8-iodo-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678109
(3aR,4R,9bS)-8-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718484
(3aR,4R,9bS)-8-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718485
N,N-diethyl-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 17243923

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17243986) is 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1)N2.
What is the InChIKey of 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is KGHOXIPKTSJSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-12-23-28(25,26)17-10-11-21-20(14-17)18-8-5-9-19(18)22(24-21)15-6-4-7-16(13-15)27-2/h4-8,10-11,13-14,18-19,22-24H,3,9,12H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17243986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).