N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide

C21H17FN4O4S — CID 42138395

IUPACN-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17FN4O4S/c22-14-3-1-2-13(10-14)21(28)24-18-6-7-20(26-25-18)31-12-19(27)23-15-4-5-16-17(11-15)30-9-8-29-16/h1-7,10-11H,8-9,12H2,(H,23,27)(H,24,25,28)
InChIKeyUHXFKTIINSCYHS-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.37
Rot. Bonds6

About N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide

N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide (PubChem CID 42138395) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
PubChem CID42138395
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC NameN-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17FN4O4S/c22-14-3-1-2-13(10-14)21(28)24-18-6-7-20(26-25-18)31-12-19(27)23-15-4-5-16-17(11-15)30-9-8-29-16/h1-7,10-11H,8-9,12H2,(H,23,27)(H,24,25,28)
InChIKeyUHXFKTIINSCYHS-UHFFFAOYSA-N
XLogP3.37
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide (CID 42138395) is N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide is O=C(CSc1ccc(NC(=O)c2cccc(F)c2)nn1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The InChIKey is UHXFKTIINSCYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c22-14-3-1-2-13(10-14)21(28)24-18-6-7-20(26-25-18)31-12-19(27)23-15-4-5-16-17(11-15)30-9-8-29-16/h1-7,10-11H,8-9,12H2,(H,23,27)(H,24,25,28).
What are the key properties of N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide has a molecular weight of 440.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 42138395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).