N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide

C17H15FN2OS — CID 17473184

IUPACN-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
SMILESN#CCc1ccc(NC(=O)CCSc2ccccc2F)cc1
InChIInChI=1S/C17H15FN2OS/c18-15-3-1-2-4-16(15)22-12-10-17(21)20-14-7-5-13(6-8-14)9-11-19/h1-8H,9-10,12H2,(H,20,21)
InChIKeyCJACUYSXHVOFDL-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.01
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide

N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide (PubChem CID 17473184) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
PubChem CID17473184
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
SMILESN#CCc1ccc(NC(=O)CCSc2ccccc2F)cc1
InChIInChI=1S/C17H15FN2OS/c18-15-3-1-2-4-16(15)22-12-10-17(21)20-14-7-5-13(6-8-14)9-11-19/h1-8H,9-10,12H2,(H,20,21)
InChIKeyCJACUYSXHVOFDL-UHFFFAOYSA-N
XLogP4.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-ethylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 26721934
N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide
CID 1279971
N-(4-acetylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 26465630
4-[3-(2-fluorophenyl)sulfanylpropanoylamino]benzamide
CID 26465908
3-(2-fluorophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 16567888
N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 9260610
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 35830804
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
3-(2,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47152940
3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55672835

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide (CID 17473184) is N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide is N#CCc1ccc(NC(=O)CCSc2ccccc2F)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide?
The InChIKey is CJACUYSXHVOFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c18-15-3-1-2-4-16(15)22-12-10-17(21)20-14-7-5-13(6-8-14)9-11-19/h1-8H,9-10,12H2,(H,20,21).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide?
N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide has a molecular weight of 314.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 17473184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).