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

C21H20N4O3S — CID 25285561

IUPACN-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C21H20N4O3S/c1-2-28-17-10-8-16(9-11-17)22-19(26)14-29-20-13-12-18(24-25-20)23-21(27)15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyLENLBVCREYXDIU-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.86
Rot. Bonds8

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

N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 25285561) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID25285561
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C21H20N4O3S/c1-2-28-17-10-8-16(9-11-17)22-19(26)14-29-20-13-12-18(24-25-20)23-21(27)15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyLENLBVCREYXDIU-UHFFFAOYSA-N
XLogP3.86
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (CID 25285561) is N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is CCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is LENLBVCREYXDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-28-17-10-8-16(9-11-17)22-19(26)14-29-20-13-12-18(24-25-20)23-21(27)15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 25285561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).