N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide

C29H37N3O3S — CID 123337818

IUPACN-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)cc1
InChIInChI=1S/C29H37N3O3S/c1-4-6-20-7-10-24(11-8-20)36(33,34)31-29(28-17-22-14-16-32(28)19-21(22)5-2)25-13-15-30-27-12-9-23(35-3)18-26(25)27/h7-13,15,18,21-22,28-29,31H,4-6,14,16-17,19H2,1-3H3
InChIKeyRCTREFDFJAIOQK-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.34
Rot. Bonds9

About N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide

N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide (PubChem CID 123337818) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide
PubChem CID123337818
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC NameN-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)cc1
InChIInChI=1S/C29H37N3O3S/c1-4-6-20-7-10-24(11-8-20)36(33,34)31-29(28-17-22-14-16-32(28)19-21(22)5-2)25-13-15-30-27-12-9-23(35-3)18-26(25)27/h7-13,15,18,21-22,28-29,31H,4-6,14,16-17,19H2,1-3H3
InChIKeyRCTREFDFJAIOQK-UHFFFAOYSA-N
XLogP5.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide with MolForge

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Related Compounds

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide
CID 134942180
4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(R)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 23305116
(R)-[(4S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372245
(S)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydron;bromide
CID 74765327
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline
CID 18598753
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 88731876

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide (CID 123337818) is N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)cc1.
What is the InChIKey of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide?
The InChIKey is RCTREFDFJAIOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-4-6-20-7-10-24(11-8-20)36(33,34)31-29(28-17-22-14-16-32(28)19-21(22)5-2)25-13-15-30-27-12-9-23(35-3)18-26(25)27/h7-13,15,18,21-22,28-29,31H,4-6,14,16-17,19H2,1-3H3.
What are the key properties of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide?
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide has a molecular weight of 507.70 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 123337818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).