2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine

C18H20FNO3S — CID 11710025

IUPAC2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine
SMILESCNCCOC1CCc2cc(S(=O)(=O)c3ccccc3F)ccc21
InChIInChI=1S/C18H20FNO3S/c1-20-10-11-23-17-9-6-13-12-14(7-8-15(13)17)24(21,22)18-5-3-2-4-16(18)19/h2-5,7-8,12,17,20H,6,9-11H2,1H3
InChIKeyXQCAKGZPIRCSDY-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.88
Rot. Bonds6

About 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine

2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine (PubChem CID 11710025) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine
PubChem CID11710025
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine
SMILESCNCCOC1CCc2cc(S(=O)(=O)c3ccccc3F)ccc21
InChIInChI=1S/C18H20FNO3S/c1-20-10-11-23-17-9-6-13-12-14(7-8-15(13)17)24(21,22)18-5-3-2-4-16(18)19/h2-5,7-8,12,17,20H,6,9-11H2,1H3
InChIKeyXQCAKGZPIRCSDY-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine (CID 11710025) is 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine is CNCCOC1CCc2cc(S(=O)(=O)c3ccccc3F)ccc21.
What is the InChIKey of 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine?
The InChIKey is XQCAKGZPIRCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-20-10-11-23-17-9-6-13-12-14(7-8-15(13)17)24(21,22)18-5-3-2-4-16(18)19/h2-5,7-8,12,17,20H,6,9-11H2,1H3.
What are the key properties of 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine?
2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine has a molecular weight of 349.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-N-methylethanamine is sourced from PubChem (CID 11710025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).