2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol

C23H23F2NO3S — CID 58378859

IUPAC2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol
SMILESCN(C)C(CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C23H23F2NO3S/c1-26(2)23(14-27)18-5-3-4-16(12-18)15-30(28,29)20-9-6-17(7-10-20)21-11-8-19(24)13-22(21)25/h3-13,23,27H,14-15H2,1-2H3
InChIKeyJPJJPXHWUJKCBE-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.20
Rot. Bonds7

About 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol

2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol (PubChem CID 58378859) has the molecular formula C23H23F2NO3S and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol.

Molecular Properties

Compound Name2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol
PubChem CID58378859
Molecular FormulaC23H23F2NO3S
Molecular Weight431.50 g/mol
Exact Mass431.14
IUPAC Name2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol
SMILESCN(C)C(CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C23H23F2NO3S/c1-26(2)23(14-27)18-5-3-4-16(12-18)15-30(28,29)20-9-6-17(7-10-20)21-11-8-19(24)13-22(21)25/h3-13,23,27H,14-15H2,1-2H3
InChIKeyJPJJPXHWUJKCBE-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol?
The IUPAC name of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol (CID 58378859) is 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol.
What is the SMILES notation for 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol?
The canonical SMILES for 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol is CN(C)C(CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol?
The InChIKey is JPJJPXHWUJKCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3S/c1-26(2)23(14-27)18-5-3-4-16(12-18)15-30(28,29)20-9-6-17(7-10-20)21-11-8-19(24)13-22(21)25/h3-13,23,27H,14-15H2,1-2H3.
What are the key properties of 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol?
2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol has a molecular weight of 431.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol is sourced from PubChem (CID 58378859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).