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

C21H17FN4O4S — CID 42139073

IUPACN-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)nn1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17FN4O4S/c22-15-4-2-1-3-14(15)21(28)24-18-7-8-20(26-25-18)31-11-19(27)23-10-13-5-6-16-17(9-13)30-12-29-16/h1-9H,10-12H2,(H,23,27)(H,24,25,28)
InChIKeyLIJDKGYPVWHUKE-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.01
Rot. Bonds7

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

N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide (PubChem CID 42139073) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide
PubChem CID42139073
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC NameN-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)nn1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17FN4O4S/c22-15-4-2-1-3-14(15)21(28)24-18-7-8-20(26-25-18)31-11-19(27)23-10-13-5-6-16-17(9-13)30-12-29-16/h1-9H,10-12H2,(H,23,27)(H,24,25,28)
InChIKeyLIJDKGYPVWHUKE-UHFFFAOYSA-N
XLogP3.01
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.01
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-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide?
The IUPAC name of N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide (CID 42139073) is N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide?
The canonical SMILES for N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide is O=C(CSc1ccc(NC(=O)c2ccccc2F)nn1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide?
The InChIKey is LIJDKGYPVWHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c22-15-4-2-1-3-14(15)21(28)24-18-7-8-20(26-25-18)31-11-19(27)23-10-13-5-6-16-17(9-13)30-12-29-16/h1-9H,10-12H2,(H,23,27)(H,24,25,28).
What are the key properties of N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide?
N-[6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide has a molecular weight of 440.46 g/mol, XLogP of 3.01, 7 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-ylmethylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 42139073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).