N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine

C22H21F2NO2S — CID 58378800

IUPACN-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C22H21F2NO2S/c1-2-25-14-16-4-3-5-17(12-16)15-28(26,27)20-9-6-18(7-10-20)21-11-8-19(23)13-22(21)24/h3-13,25H,2,14-15H2,1H3
InChIKeyLAUYEYOTHQMPQD-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.72
Rot. Bonds7

About N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine

N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine (PubChem CID 58378800) has the molecular formula C22H21F2NO2S and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine
PubChem CID58378800
Molecular FormulaC22H21F2NO2S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC NameN-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C22H21F2NO2S/c1-2-25-14-16-4-3-5-17(12-16)15-28(26,27)20-9-6-18(7-10-20)21-11-8-19(23)13-22(21)24/h3-13,25H,2,14-15H2,1H3
InChIKeyLAUYEYOTHQMPQD-UHFFFAOYSA-N
XLogP4.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine (CID 58378800) is N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine is CCNCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine?
The InChIKey is LAUYEYOTHQMPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO2S/c1-2-25-14-16-4-3-5-17(12-16)15-28(26,27)20-9-6-18(7-10-20)21-11-8-19(23)13-22(21)24/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine?
N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine has a molecular weight of 401.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 58378800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).