N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide

C23H31FN2O3S — CID 59547787

IUPACN-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1F)C(NC)CC2
InChIInChI=1S/C23H31FN2O3S/c1-3-14-30(27,28)26-12-13-29-19-10-8-17-9-11-23(25-2)21(20(17)16-19)15-18-6-4-5-7-22(18)24/h4-8,10,16,21,23,25-26H,3,9,11-15H2,1-2H3
InChIKeyILGDWEJGIYFNNN-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.39
Rot. Bonds10

About N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide

N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 59547787) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
PubChem CID59547787
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC NameN-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1F)C(NC)CC2
InChIInChI=1S/C23H31FN2O3S/c1-3-14-30(27,28)26-12-13-29-19-10-8-17-9-11-23(25-2)21(20(17)16-19)15-18-6-4-5-7-22(18)24/h4-8,10,16,21,23,25-26H,3,9,11-15H2,1-2H3
InChIKeyILGDWEJGIYFNNN-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide (CID 59547787) is N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1F)C(NC)CC2.
What is the InChIKey of N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
The InChIKey is ILGDWEJGIYFNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-3-14-30(27,28)26-12-13-29-19-10-8-17-9-11-23(25-2)21(20(17)16-19)15-18-6-4-5-7-22(18)24/h4-8,10,16,21,23,25-26H,3,9,11-15H2,1-2H3.
What are the key properties of N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?
N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 434.58 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 59547787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).