N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide

C26H29N3O3S — CID 134842101

IUPACN-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide
SMILESC=CC1CN2CCC1CC2[C@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIInChI=1S/C26H29N3O3S/c1-3-18-17-29-15-13-19(18)16-25(29)26(23-12-14-27-24-7-5-4-6-22(23)24)28-33(30,31)21-10-8-20(32-2)9-11-21/h3-12,14,18-19,25-26,28H,1,13,15-17H2,2H3/t18?,19?,25?,26-/m1/s1
InChIKeyCWXPMXKYNJKIJP-KJQSFYPXSA-N
MW463.60 g/mol
LogP4.16
Rot. Bonds7

About N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide

N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide (PubChem CID 134842101) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide
PubChem CID134842101
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide
SMILESC=CC1CN2CCC1CC2[C@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIInChI=1S/C26H29N3O3S/c1-3-18-17-29-15-13-19(18)16-25(29)26(23-12-14-27-24-7-5-4-6-22(23)24)28-33(30,31)21-10-8-20(32-2)9-11-21/h3-12,14,18-19,25-26,28H,1,13,15-17H2,2H3/t18?,19?,25?,26-/m1/s1
InChIKeyCWXPMXKYNJKIJP-KJQSFYPXSA-N
XLogP4.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide
CID 134942180
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide
CID 177479575
N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 172884930
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 71577202
N-[(S)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]quinoline-8-sulfonamide
CID 146680190
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 10981578
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 11760494
(1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine
CID 46914134
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfate
CID 23617248

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide (CID 134842101) is N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide is C=CC1CN2CCC1CC2[C@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccnc2ccccc12.
What is the InChIKey of N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide?
The InChIKey is CWXPMXKYNJKIJP-KJQSFYPXSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-18-17-29-15-13-19(18)16-25(29)26(23-12-14-27-24-7-5-4-6-22(23)24)28-33(30,31)21-10-8-20(32-2)9-11-21/h3-12,14,18-19,25-26,28H,1,13,15-17H2,2H3/t18?,19?,25?,26-/m1/s1.
What are the key properties of N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide?
N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 134842101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).