N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide

C28H33N3O3S — CID 134942180

IUPACN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide
SMILESC=CC1CN2CCC1CC2[C@@H](NS(=O)(=O)c1ccc(CC)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H33N3O3S/c1-4-19-6-9-23(10-7-19)35(32,33)30-28(27-16-21-13-15-31(27)18-20(21)5-2)24-12-14-29-26-11-8-22(34-3)17-25(24)26/h5-12,14,17,20-21,27-28,30H,2,4,13,15-16,18H2,1,3H3/t20?,21?,27?,28-/m0/s1
InChIKeySGIZZRJOXALWGQ-YXHBXGEOSA-N
MW491.66 g/mol
LogP4.72
Rot. Bonds8

About N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide (PubChem CID 134942180) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide
PubChem CID134942180
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC NameN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide
SMILESC=CC1CN2CCC1CC2[C@@H](NS(=O)(=O)c1ccc(CC)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H33N3O3S/c1-4-19-6-9-23(10-7-19)35(32,33)30-28(27-16-21-13-15-31(27)18-20(21)5-2)24-12-14-29-26-11-8-22(34-3)17-25(24)26/h5-12,14,17,20-21,27-28,30H,2,4,13,15-16,18H2,1,3H3/t20?,21?,27?,28-/m0/s1
InChIKeySGIZZRJOXALWGQ-YXHBXGEOSA-N
XLogP4.72
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-4-methoxybenzenesulfonamide
CID 134842101
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-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-propylbenzenesulfonamide
CID 123337818
bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfate
CID 23617248
1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea
CID 101209611
tetrakis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 173156677
bis((S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 175744728
bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 23424040
bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride
CID 69358623
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]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide (CID 134942180) is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide is C=CC1CN2CCC1CC2[C@@H](NS(=O)(=O)c1ccc(CC)cc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide?
The InChIKey is SGIZZRJOXALWGQ-YXHBXGEOSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-4-19-6-9-23(10-7-19)35(32,33)30-28(27-16-21-13-15-31(27)18-20(21)5-2)24-12-14-29-26-11-8-22(34-3)17-25(24)26/h5-12,14,17,20-21,27-28,30H,2,4,13,15-16,18H2,1,3H3/t20?,21?,27?,28-/m0/s1.
What are the key properties of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide?
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide has a molecular weight of 491.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 134942180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).