[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone

C23H24F2N2O4S — CID 118326176

IUPAC[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(C)NCCS(C)(=O)=O)cc3F)cccc12
InChIInChI=1S/C23H24F2N2O4S/c1-4-31-23-18-7-5-6-17(16(18)8-9-27-23)22(28)21-19(24)12-15(13-20(21)25)14(2)26-10-11-32(3,29)30/h5-9,12-14,26H,4,10-11H2,1-3H3
InChIKeyRAZYMGUKDXWKNC-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.84
Rot. Bonds9

About [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone

[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone (PubChem CID 118326176) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone.

Molecular Properties

Compound Name[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone
PubChem CID118326176
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(C)NCCS(C)(=O)=O)cc3F)cccc12
InChIInChI=1S/C23H24F2N2O4S/c1-4-31-23-18-7-5-6-17(16(18)8-9-27-23)22(28)21-19(24)12-15(13-20(21)25)14(2)26-10-11-32(3,29)30/h5-9,12-14,26H,4,10-11H2,1-3H3
InChIKeyRAZYMGUKDXWKNC-UHFFFAOYSA-N
XLogP3.84
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone 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-isopropyl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214211
N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214266
N-[1-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]isoquinoline-6-carboxamide
CID 56966215
N-(4-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
CID 58370225
N-(2-methyl-4-methylsulfonyl-3-oxobutan-2-yl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
CID 58370227
2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide
CID 66666454
N-chloro-6-fluoro-3-methyl-N-methylsulfonyl-2-[2-[(1S)-1-(2,4,5-trifluorophenyl)ethoxy]-3-pyridinyl]benzamide
CID 117993945
N-chloro-6-fluoro-2-[2-[(1S)-1-(4-fluorophenyl)propoxy]-3-pyridinyl]-3-methyl-N-methylsulfonylbenzamide
CID 117993956
N-chloro-6-fluoro-3-methyl-N-methylsulfonyl-2-[2-[(2S)-4-phenylbutan-2-yl]oxy-3-pyridinyl]benzamide
CID 117994051
N-chloro-2-fluoro-6-[2-[(1S)-1-(4-fluorophenyl)propoxy]-3-pyridinyl]-N-methylsulfonylbenzamide
CID 117994147
1-[4-(1-Ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid
CID 118326162
2-[3-(1-Ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate
CID 118326163

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone?
The IUPAC name of [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone (CID 118326176) is [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone.
What is the SMILES notation for [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone?
The canonical SMILES for [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone is CCOc1nccc2c(C(=O)c3c(F)cc(C(C)NCCS(C)(=O)=O)cc3F)cccc12.
What is the InChIKey of [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone?
The InChIKey is RAZYMGUKDXWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-4-31-23-18-7-5-6-17(16(18)8-9-27-23)22(28)21-19(24)12-15(13-20(21)25)14(2)26-10-11-32(3,29)30/h5-9,12-14,26H,4,10-11H2,1-3H3.
What are the key properties of [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone?
[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone has a molecular weight of 462.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone is sourced from PubChem (CID 118326176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).