2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine

C23H21FN2O3S — CID 164623148

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc(F)cc3)cccc21
InChIInChI=1S/C23H21FN2O3S/c24-19-11-9-18(10-12-19)17-25-14-16-29-23-8-4-7-22-21(23)13-15-26(22)30(27,28)20-5-2-1-3-6-20/h1-13,15,25H,14,16-17H2
InChIKeyAQDWXWZTCBXVCR-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.19
Rot. Bonds8

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 164623148) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID164623148
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc(F)cc3)cccc21
InChIInChI=1S/C23H21FN2O3S/c24-19-11-9-18(10-12-19)17-25-14-16-29-23-8-4-7-22-21(23)13-15-26(22)30(27,28)20-5-2-1-3-6-20/h1-13,15,25H,14,16-17H2
InChIKeyAQDWXWZTCBXVCR-UHFFFAOYSA-N
XLogP4.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39362846
2-(2-bromophenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 68827135
2-(2-ethoxyphenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39392014
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
CID 142772203
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
CID 142413165
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501244
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
1-(benzenesulfonyl)-4-chloroindole
CID 11716255
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
N-benzyl-2-(2,5-difluorophenoxy)ethanamine
CID 63273196

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine (CID 164623148) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc(F)cc3)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is AQDWXWZTCBXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-19-11-9-18(10-12-19)17-25-14-16-29-23-8-4-7-22-21(23)13-15-26(22)30(27,28)20-5-2-1-3-6-20/h1-13,15,25H,14,16-17H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 424.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 164623148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).