N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide

C21H27FN2O3S — CID 121273866

IUPACN-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)NCCC2
InChIInChI=1S/C21H27FN2O3S/c1-2-28(25,26)24-11-12-27-19-9-8-17-6-4-10-23-21(20(17)15-19)14-16-5-3-7-18(22)13-16/h3,5,7-9,13,15,21,23-24H,2,4,6,10-12,14H2,1H3
InChIKeyJEDNCSFCAOBIAU-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.96
Rot. Bonds8

About N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide

N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide (PubChem CID 121273866) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide
PubChem CID121273866
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)NCCC2
InChIInChI=1S/C21H27FN2O3S/c1-2-28(25,26)24-11-12-27-19-9-8-17-6-4-10-23-21(20(17)15-19)14-16-5-3-7-18(22)13-16/h3,5,7-9,13,15,21,23-24H,2,4,6,10-12,14H2,1H3
InChIKeyJEDNCSFCAOBIAU-UHFFFAOYSA-N
XLogP2.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 68511283
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CID 121273875
1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline
CID 141386666
N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide
CID 158915110
N-[2-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656376
N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
CID 66869222
3-fluoro-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]aniline
CID 63515935
N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 143871068
N-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]butane-1-sulfonamide
CID 58246387
N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylethanesulfonamide
CID 91279869
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 113101493

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide (CID 121273866) is N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)NCCC2.
What is the InChIKey of N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide?
The InChIKey is JEDNCSFCAOBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-2-28(25,26)24-11-12-27-19-9-8-17-6-4-10-23-21(20(17)15-19)14-16-5-3-7-18(22)13-16/h3,5,7-9,13,15,21,23-24H,2,4,6,10-12,14H2,1H3.
What are the key properties of N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide?
N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide has a molecular weight of 406.52 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide is sourced from PubChem (CID 121273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).