1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine

C22H21F2NO2S — CID 58378883

IUPAC1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1C
InChIInChI=1S/C22H21F2NO2S/c1-15-17(13-25-2)4-3-5-18(15)14-28(26,27)20-9-6-16(7-10-20)21-11-8-19(23)12-22(21)24/h3-12,25H,13-14H2,1-2H3
InChIKeyYYQJXJJMIDGQLM-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.63
Rot. Bonds6

About 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine

1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine (PubChem CID 58378883) has the molecular formula C22H21F2NO2S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine
PubChem CID58378883
Molecular FormulaC22H21F2NO2S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1C
InChIInChI=1S/C22H21F2NO2S/c1-15-17(13-25-2)4-3-5-18(15)14-28(26,27)20-9-6-16(7-10-20)21-11-8-19(23)12-22(21)24/h3-12,25H,13-14H2,1-2H3
InChIKeyYYQJXJJMIDGQLM-UHFFFAOYSA-N
XLogP4.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[4-(3,5-Difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 71711503
7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882672
7-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882713
7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882714
N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919838
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177
N-(2-methylpropyl)-N-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide
CID 90656081
N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 71598817
(2S)-4-(benzenesulfonyl)-N-benzyl-4,4-difluoro-1-phenylbutan-2-amine
CID 16043711
2-(benzenesulfonyl)-2,2-difluoro-N-methyl-1-naphthalen-1-ylethanamine
CID 57338786
(1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine
CID 135053927
N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 10469438

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine (CID 58378883) is 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine is CNCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1C.
What is the InChIKey of 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine?
The InChIKey is YYQJXJJMIDGQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO2S/c1-15-17(13-25-2)4-3-5-18(15)14-28(26,27)20-9-6-16(7-10-20)21-11-8-19(23)12-22(21)24/h3-12,25H,13-14H2,1-2H3.
What are the key properties of 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine?
1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine has a molecular weight of 401.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 58378883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).