N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide

C22H19F2NO2S — CID 18786411

IUPACN-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide
SMILESO=C(NC(CO)c1ccc(-c2ccc(SC(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C22H19F2NO2S/c23-22(24)28-19-12-10-16(11-13-19)15-6-8-17(9-7-15)20(14-26)25-21(27)18-4-2-1-3-5-18/h1-13,20,22,26H,14H2,(H,25,27)
InChIKeyKBAZPGCDGZPRNK-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.13
Rot. Bonds7

About N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide

N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide (PubChem CID 18786411) has the molecular formula C22H19F2NO2S and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide
PubChem CID18786411
Molecular FormulaC22H19F2NO2S
Molecular Weight399.46 g/mol
Exact Mass399.11
IUPAC NameN-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide
SMILESO=C(NC(CO)c1ccc(-c2ccc(SC(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C22H19F2NO2S/c23-22(24)28-19-12-10-16(11-13-19)15-6-8-17(9-7-15)20(14-26)25-21(27)18-4-2-1-3-5-18/h1-13,20,22,26H,14H2,(H,25,27)
InChIKeyKBAZPGCDGZPRNK-UHFFFAOYSA-N
XLogP5.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide?
The IUPAC name of N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide (CID 18786411) is N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide.
What is the SMILES notation for N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide?
The canonical SMILES for N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide is O=C(NC(CO)c1ccc(-c2ccc(SC(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide?
The InChIKey is KBAZPGCDGZPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO2S/c23-22(24)28-19-12-10-16(11-13-19)15-6-8-17(9-7-15)20(14-26)25-21(27)18-4-2-1-3-5-18/h1-13,20,22,26H,14H2,(H,25,27).
What are the key properties of N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide?
N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide has a molecular weight of 399.46 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 18786411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).