N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide

C24H25FN2O2S — CID 16890247

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)NCCc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H25FN2O2S/c25-23-9-5-20(6-10-23)18-30(28,29)26-15-13-19-7-11-24(12-8-19)27-16-14-21-3-1-2-4-22(21)17-27/h1-12,26H,13-18H2
InChIKeyAXMOEXWQHLLKKU-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.05
Rot. Bonds7

About N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 16890247) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID16890247
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)NCCc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H25FN2O2S/c25-23-9-5-20(6-10-23)18-30(28,29)26-15-13-19-7-11-24(12-8-19)27-16-14-21-3-1-2-4-22(21)17-27/h1-12,26H,13-18H2
InChIKeyAXMOEXWQHLLKKU-UHFFFAOYSA-N
XLogP4.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 16890244
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
CID 16890212
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 16891248
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 16890214
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890206
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
1-(4-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]methanesulfonamide
CID 99817476
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371631
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16889210

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide (CID 16890247) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)NCCc1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is AXMOEXWQHLLKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c25-23-9-5-20(6-10-23)18-30(28,29)26-15-13-19-7-11-24(12-8-19)27-16-14-21-3-1-2-4-22(21)17-27/h1-12,26H,13-18H2.
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 424.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 16890247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).