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

C22H20FN3O2S — CID 18913029

IUPAC2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C22H20FN3O2S/c1-2-19(22(28)26-20-12-5-6-13-24-20)29-16-9-7-8-15(14-16)25-21(27)17-10-3-4-11-18(17)23/h3-14,19H,2H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyUDUXEHPBYLKYAB-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.98
Rot. Bonds7

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

2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18913029) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID18913029
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C22H20FN3O2S/c1-2-19(22(28)26-20-12-5-6-13-24-20)29-16-9-7-8-15(14-16)25-21(27)17-10-3-4-11-18(17)23/h3-14,19H,2H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyUDUXEHPBYLKYAB-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide (CID 18913029) is 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1ccccn1.
What is the InChIKey of 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is UDUXEHPBYLKYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-2-19(22(28)26-20-12-5-6-13-24-20)29-16-9-7-8-15(14-16)25-21(27)17-10-3-4-11-18(17)23/h3-14,19H,2H2,1H3,(H,25,27)(H,24,26,28).
What are the key properties of 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide?
2-fluoro-N-[3-[1-oxo-1-(pyridin-2-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 2-fluoro-N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18913029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).