2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide

C26H20FN3O2S — CID 23095078

IUPAC2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C26H20FN3O2S/c27-23-9-5-4-8-22(23)25(31)29-19-10-12-21(13-11-19)33-24(18-6-2-1-3-7-18)26(32)30-20-14-16-28-17-15-20/h1-17,24H,(H,29,31)(H,28,30,32)
InChIKeyVGBYEXMBEFAYIS-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.95
Rot. Bonds7

About 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide

2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide (PubChem CID 23095078) has the molecular formula C26H20FN3O2S and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
PubChem CID23095078
Molecular FormulaC26H20FN3O2S
Molecular Weight457.53 g/mol
Exact Mass457.13
IUPAC Name2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C26H20FN3O2S/c27-23-9-5-4-8-22(23)25(31)29-19-10-12-21(13-11-19)33-24(18-6-2-1-3-7-18)26(32)30-20-14-16-28-17-15-20/h1-17,24H,(H,29,31)(H,28,30,32)
InChIKeyVGBYEXMBEFAYIS-UHFFFAOYSA-N
XLogP5.95
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170954
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 22782953
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714513
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23096520
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
2-fluoro-N-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913046
2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169184

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide (CID 23095078) is 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is VGBYEXMBEFAYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2S/c27-23-9-5-4-8-22(23)25(31)29-19-10-12-21(13-11-19)33-24(18-6-2-1-3-7-18)26(32)30-20-14-16-28-17-15-20/h1-17,24H,(H,29,31)(H,28,30,32).
What are the key properties of 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide?
2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23095078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).