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

C23H23F2NO2S — CID 58378875

IUPAC1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine
SMILESCc1cc(-c2ccc(F)cc2F)ccc1S(=O)(=O)Cc1cccc(CN(C)C)c1
InChIInChI=1S/C23H23F2NO2S/c1-16-11-19(21-9-8-20(24)13-22(21)25)7-10-23(16)29(27,28)15-18-6-4-5-17(12-18)14-26(2)3/h4-13H,14-15H2,1-3H3
InChIKeyRVHTWNZTGSJLJS-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.98
Rot. Bonds6

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

1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine (PubChem CID 58378875) has the molecular formula C23H23F2NO2S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine
PubChem CID58378875
Molecular FormulaC23H23F2NO2S
Molecular Weight415.51 g/mol
Exact Mass415.14
IUPAC Name1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine
SMILESCc1cc(-c2ccc(F)cc2F)ccc1S(=O)(=O)Cc1cccc(CN(C)C)c1
InChIInChI=1S/C23H23F2NO2S/c1-16-11-19(21-9-8-20(24)13-22(21)25)7-10-23(16)29(27,28)15-18-6-4-5-17(12-18)14-26(2)3/h4-13H,14-15H2,1-3H3
InChIKeyRVHTWNZTGSJLJS-UHFFFAOYSA-N
XLogP4.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine (CID 58378875) is 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine is Cc1cc(-c2ccc(F)cc2F)ccc1S(=O)(=O)Cc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is RVHTWNZTGSJLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO2S/c1-16-11-19(21-9-8-20(24)13-22(21)25)7-10-23(16)29(27,28)15-18-6-4-5-17(12-18)14-26(2)3/h4-13H,14-15H2,1-3H3.
What are the key properties of 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine?
1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 415.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58378875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).