N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide

C22H17F4NO2S — CID 18786420

IUPACN-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide
SMILESO=C(NC(CO)c1ccc(-c2ccc(SC(F)F)cc2)cc1)c1c(F)cccc1F
InChIInChI=1S/C22H17F4NO2S/c23-17-2-1-3-18(24)20(17)21(29)27-19(12-28)15-6-4-13(5-7-15)14-8-10-16(11-9-14)30-22(25)26/h1-11,19,22,28H,12H2,(H,27,29)
InChIKeyOONQZHISIUIZEE-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.41
Rot. Bonds7

About N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide

N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide (PubChem CID 18786420) has the molecular formula C22H17F4NO2S and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide
PubChem CID18786420
Molecular FormulaC22H17F4NO2S
Molecular Weight435.44 g/mol
Exact Mass435.09
IUPAC NameN-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide
SMILESO=C(NC(CO)c1ccc(-c2ccc(SC(F)F)cc2)cc1)c1c(F)cccc1F
InChIInChI=1S/C22H17F4NO2S/c23-17-2-1-3-18(24)20(17)21(29)27-19(12-28)15-6-4-13(5-7-15)14-8-10-16(11-9-14)30-22(25)26/h1-11,19,22,28H,12H2,(H,27,29)
InChIKeyOONQZHISIUIZEE-UHFFFAOYSA-N
XLogP5.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.41
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]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide (CID 18786420) is N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide is O=C(NC(CO)c1ccc(-c2ccc(SC(F)F)cc2)cc1)c1c(F)cccc1F.
What is the InChIKey of N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide?
The InChIKey is OONQZHISIUIZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO2S/c23-17-2-1-3-18(24)20(17)21(29)27-19(12-28)15-6-4-13(5-7-15)14-8-10-16(11-9-14)30-22(25)26/h1-11,19,22,28H,12H2,(H,27,29).
What are the key properties of N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide?
N-[1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-hydroxyethyl]-2,6-difluorobenzamide has a molecular weight of 435.44 g/mol, XLogP of 5.41, 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]-2,6-difluorobenzamide is sourced from PubChem (CID 18786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).