N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide

C18H16FN3O2S — CID 9260610

IUPACN-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESN#CCc1ccc(NC(=O)CSCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C18H16FN3O2S/c19-15-3-1-2-4-16(15)22-18(24)12-25-11-17(23)21-14-7-5-13(6-8-14)9-10-20/h1-8H,9,11-12H2,(H,21,23)(H,22,24)
InChIKeyRTKYASWSUMQPQM-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.20
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide

N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 9260610) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID9260610
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESN#CCc1ccc(NC(=O)CSCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C18H16FN3O2S/c19-15-3-1-2-4-16(15)22-18(24)12-25-11-17(23)21-14-7-5-13(6-8-14)9-10-20/h1-8H,9,11-12H2,(H,21,23)(H,22,24)
InChIKeyRTKYASWSUMQPQM-UHFFFAOYSA-N
XLogP3.20
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 17482942
2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 6930186
N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
CID 17473184
N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682889
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
2-(4-chlorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 7603938
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(azetidin-3-ylmethylsulfanyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 66290955
benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812607

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide (CID 9260610) is N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide is N#CCc1ccc(NC(=O)CSCC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is RTKYASWSUMQPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-15-3-1-2-4-16(15)22-18(24)12-25-11-17(23)21-14-7-5-13(6-8-14)9-10-20/h1-8H,9,11-12H2,(H,21,23)(H,22,24).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 357.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 9260610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).