N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

C22H20F2N2OS — CID 55877942

IUPACN-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCC(Cc1c(F)cccc1F)NC(=O)c1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C22H20F2N2OS/c1-15(12-19-20(23)5-2-6-21(19)24)26-22(27)17-7-9-18(10-8-17)28-14-16-4-3-11-25-13-16/h2-11,13,15H,12,14H2,1H3,(H,26,27)
InChIKeyJHIGEUBSEBLIBP-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.01
Rot. Bonds7

About N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (PubChem CID 55877942) has the molecular formula C22H20F2N2OS and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
PubChem CID55877942
Molecular FormulaC22H20F2N2OS
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCC(Cc1c(F)cccc1F)NC(=O)c1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C22H20F2N2OS/c1-15(12-19-20(23)5-2-6-21(19)24)26-22(27)17-7-9-18(10-8-17)28-14-16-4-3-11-25-13-16/h2-11,13,15H,12,14H2,1H3,(H,26,27)
InChIKeyJHIGEUBSEBLIBP-UHFFFAOYSA-N
XLogP5.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55691366
N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
1-(2,6-difluorophenyl)-N-(pyridin-3-ylmethyl)propan-2-amine
CID 54864314
N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 97057365
N-(3-bromophenyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 38885627
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(ethylsulfamoyl)benzamide
CID 55861005
1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55743207
N-(1-hydroxypropan-2-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78856906
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (CID 55877942) is N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is CC(Cc1c(F)cccc1F)NC(=O)c1ccc(SCc2cccnc2)cc1.
What is the InChIKey of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The InChIKey is JHIGEUBSEBLIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2OS/c1-15(12-19-20(23)5-2-6-21(19)24)26-22(27)17-7-9-18(10-8-17)28-14-16-4-3-11-25-13-16/h2-11,13,15H,12,14H2,1H3,(H,26,27).
What are the key properties of N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide has a molecular weight of 398.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55877942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).