1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine

C22H30F2N2O2S — CID 47082250

IUPAC1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine
SMILESCC(c1ccc(F)cc1)N(C)CCS(=O)(=O)CCN(C)C(C)c1ccc(F)cc1
InChIInChI=1S/C22H30F2N2O2S/c1-17(19-5-9-21(23)10-6-19)25(3)13-15-29(27,28)16-14-26(4)18(2)20-7-11-22(24)12-8-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyLFNIWHVUJMGAHI-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.07
Rot. Bonds10

About 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine

1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine (PubChem CID 47082250) has the molecular formula C22H30F2N2O2S and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine
PubChem CID47082250
Molecular FormulaC22H30F2N2O2S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine
SMILESCC(c1ccc(F)cc1)N(C)CCS(=O)(=O)CCN(C)C(C)c1ccc(F)cc1
InChIInChI=1S/C22H30F2N2O2S/c1-17(19-5-9-21(23)10-6-19)25(3)13-15-29(27,28)16-14-26(4)18(2)20-7-11-22(24)12-8-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyLFNIWHVUJMGAHI-UHFFFAOYSA-N
XLogP4.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine (CID 47082250) is 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine is CC(c1ccc(F)cc1)N(C)CCS(=O)(=O)CCN(C)C(C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine?
The InChIKey is LFNIWHVUJMGAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N2O2S/c1-17(19-5-9-21(23)10-6-19)25(3)13-15-29(27,28)16-14-26(4)18(2)20-7-11-22(24)12-8-20/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine?
1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine has a molecular weight of 424.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-[2-[1-(4-fluorophenyl)ethyl-methylamino]ethylsulfonyl]ethyl]-N-methylethanamine is sourced from PubChem (CID 47082250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).