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

CID 44522745
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CID 156406
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CID 56764138
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CID 13590085
CID 13590085
CID 56834515
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CID 82497407
CID 82497407
CID 97416938
CID 97416938
CID 19422961
CID 19422961
CID 21078669
CID 21078669
CID 21078754
CID 21078754
CID 21099397
CID 21099397

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).