4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide

C22H20FN3O2S — CID 18913102

IUPAC4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccncc1
InChIInChI=1S/C22H20FN3O2S/c1-2-20(22(28)25-17-10-12-24-13-11-17)29-19-5-3-4-18(14-19)26-21(27)15-6-8-16(23)9-7-15/h3-14,20H,2H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyMORXMLLUFOLYBV-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.98
Rot. Bonds7

About 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18913102) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID18913102
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccncc1
InChIInChI=1S/C22H20FN3O2S/c1-2-20(22(28)25-17-10-12-24-13-11-17)29-19-5-3-4-18(14-19)26-21(27)15-6-8-16(23)9-7-15/h3-14,20H,2H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyMORXMLLUFOLYBV-UHFFFAOYSA-N
XLogP4.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18904303
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18913104
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896019
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide (CID 18913102) is 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccncc1.
What is the InChIKey of 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is MORXMLLUFOLYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-2-20(22(28)25-17-10-12-24-13-11-17)29-19-5-3-4-18(14-19)26-21(27)15-6-8-16(23)9-7-15/h3-14,20H,2H2,1H3,(H,26,27)(H,24,25,28).
What are the key properties of 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 409.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18913102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).