N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide

C20H15FN4O4S — CID 42138393

IUPACN-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15FN4O4S/c21-13-3-1-2-12(8-13)20(27)23-17-6-7-19(25-24-17)30-10-18(26)22-14-4-5-15-16(9-14)29-11-28-15/h1-9H,10-11H2,(H,22,26)(H,23,24,27)
InChIKeyZKRRKPAXCNKUJU-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.33
Rot. Bonds6

About N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide

N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide (PubChem CID 42138393) has the molecular formula C20H15FN4O4S and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
PubChem CID42138393
Molecular FormulaC20H15FN4O4S
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC NameN-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15FN4O4S/c21-13-3-1-2-12(8-13)20(27)23-17-6-7-19(25-24-17)30-10-18(26)22-14-4-5-15-16(9-14)29-11-28-15/h1-9H,10-11H2,(H,22,26)(H,23,24,27)
InChIKeyZKRRKPAXCNKUJU-UHFFFAOYSA-N
XLogP3.33
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide (CID 42138393) is N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide is O=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The InChIKey is ZKRRKPAXCNKUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4S/c21-13-3-1-2-12(8-13)20(27)23-17-6-7-19(25-24-17)30-10-18(26)22-14-4-5-15-16(9-14)29-11-28-15/h1-9H,10-11H2,(H,22,26)(H,23,24,27).
What are the key properties of N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide has a molecular weight of 426.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 42138393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).