2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol

C21H19F2NO3S — CID 58378809

IUPAC2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol
SMILESNCC(O)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H19F2NO3S/c22-17-6-9-19(20(23)11-17)15-4-7-18(8-5-15)28(26,27)13-14-2-1-3-16(10-14)21(25)12-24/h1-11,21,25H,12-13,24H2
InChIKeySCUMYPQQLIPQFS-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.60
Rot. Bonds6

About 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol

2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol (PubChem CID 58378809) has the molecular formula C21H19F2NO3S and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol.

Molecular Properties

Compound Name2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol
PubChem CID58378809
Molecular FormulaC21H19F2NO3S
Molecular Weight403.45 g/mol
Exact Mass403.11
IUPAC Name2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol
SMILESNCC(O)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H19F2NO3S/c22-17-6-9-19(20(23)11-17)15-4-7-18(8-5-15)28(26,27)13-14-2-1-3-16(10-14)21(25)12-24/h1-11,21,25H,12-13,24H2
InChIKeySCUMYPQQLIPQFS-UHFFFAOYSA-N
XLogP3.60
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine
CID 58378919
4-(2,4-difluorophenyl)benzenesulfonyl chloride;1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(methylamino)ethanol;2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(methylamino)ethanol;2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane;3-ethenylaniline;1-[4-[(3-ethenylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;methanamine;methane
CID 158163353
N-[3-[(R)-amino(hydroxy)methyl]phenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
CID 134479081
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 25097035
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane
CID 145477038
[3-[(2,4-difluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 64698419
[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]methanol
CID 58344321
(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate
CID 87281370
[2-fluoro-5-[(4-fluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 107881466
1-[3-[[4-(2,4-difluorophenyl)-2-methylphenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine
CID 58378875
1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
CID 162171158

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol?
The IUPAC name of 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol (CID 58378809) is 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol.
What is the SMILES notation for 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol?
The canonical SMILES for 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol is NCC(O)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol?
The InChIKey is SCUMYPQQLIPQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3S/c22-17-6-9-19(20(23)11-17)15-4-7-18(8-5-15)28(26,27)13-14-2-1-3-16(10-14)21(25)12-24/h1-11,21,25H,12-13,24H2.
What are the key properties of 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol?
2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol has a molecular weight of 403.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethanol is sourced from PubChem (CID 58378809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).