N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide

C20H23FN2O4S — CID 27377357

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)NCCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H23FN2O4S/c21-18-6-8-19(9-7-18)27-15-20(24)22-11-3-13-28(25,26)23-12-10-16-4-1-2-5-17(16)14-23/h1-2,4-9H,3,10-15H2,(H,22,24)
InChIKeyLNKXIVAHYODRLC-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.10
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide (PubChem CID 27377357) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide
PubChem CID27377357
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)NCCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H23FN2O4S/c21-18-6-8-19(9-7-18)27-15-20(24)22-11-3-13-28(25,26)23-12-10-16-4-1-2-5-17(16)14-23/h1-2,4-9H,3,10-15H2,(H,22,24)
InChIKeyLNKXIVAHYODRLC-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16826988
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 16809520
2-(4-fluorophenoxy)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42438580
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-2-naphthalen-2-yloxyacetamide
CID 42175402
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-naphthalen-1-ylacetamide
CID 27377379
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 110342745
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-3,4-difluorobenzamide
CID 27377352
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
CID 110342779
2-(4-fluorophenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 18565428
2-(4-fluorophenoxy)-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 16881283
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide (CID 27377357) is N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide is O=C(COc1ccc(F)cc1)NCCCS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is LNKXIVAHYODRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c21-18-6-8-19(9-7-18)27-15-20(24)22-11-3-13-28(25,26)23-12-10-16-4-1-2-5-17(16)14-23/h1-2,4-9H,3,10-15H2,(H,22,24).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 406.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 27377357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).