N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine

C20H24FNO3S — CID 24850421

IUPACN-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H24FNO3S/c1-25-11-10-22-14-16-5-2-4-15-12-19(8-9-20(15)16)26(23,24)18-7-3-6-17(21)13-18/h3,6-9,12-13,16,22H,2,4-5,10-11,14H2,1H3
InChIKeyLOAFZNVXNLHXAK-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.31
Rot. Bonds7

About N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine

N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine (PubChem CID 24850421) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine
PubChem CID24850421
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC NameN-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H24FNO3S/c1-25-11-10-22-14-16-5-2-4-15-12-19(8-9-20(15)16)26(23,24)18-7-3-6-17(21)13-18/h3,6-9,12-13,16,22H,2,4-5,10-11,14H2,1H3
InChIKeyLOAFZNVXNLHXAK-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.31
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 N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine (CID 24850421) is N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine?
The InChIKey is LOAFZNVXNLHXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-25-11-10-22-14-16-5-2-4-15-12-19(8-9-20(15)16)26(23,24)18-7-3-6-17(21)13-18/h3,6-9,12-13,16,22H,2,4-5,10-11,14H2,1H3.
What are the key properties of N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine?
N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine has a molecular weight of 377.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 24850421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).