3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

C20H17FN4O3S — CID 42138388

IUPAC3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-28-16-7-5-15(6-8-16)22-18(26)12-29-19-10-9-17(24-25-19)23-20(27)13-3-2-4-14(21)11-13/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyOOAHITBKVSVTGA-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.61
Rot. Bonds7

About 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42138388) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42138388
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-28-16-7-5-15(6-8-16)22-18(26)12-29-19-10-9-17(24-25-19)23-20(27)13-3-2-4-14(21)11-13/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyOOAHITBKVSVTGA-UHFFFAOYSA-N
XLogP3.61
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 74982744
CID 74982744
CID 74982755
CID 74982755
CID 15988469
CID 15988469
CID 4148451
CID 4148451
CID 4534810
CID 4534810
CID 5071717
CID 5071717
CID 25855351
CID 25855351
CID 25855523
CID 25855523
CID 42138390
CID 42138390
CID 42138393
CID 42138393
CID 42138395
CID 42138395
CID 42138399
CID 42138399

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (CID 42138388) is 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is COc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)cc1.
What is the InChIKey of 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is OOAHITBKVSVTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-28-16-7-5-15(6-8-16)22-18(26)12-29-19-10-9-17(24-25-19)23-20(27)13-3-2-4-14(21)11-13/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 412.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42138388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).