N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide

C21H19FN4O4S — CID 42138390

IUPACN-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)c(OC)c1
InChIInChI=1S/C21H19FN4O4S/c1-29-15-6-7-16(17(11-15)30-2)23-19(27)12-31-20-9-8-18(25-26-20)24-21(28)13-4-3-5-14(22)10-13/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyGAYQDJZKFSZURF-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.62
Rot. Bonds8

About N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide

N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide (PubChem CID 42138390) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
PubChem CID42138390
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC NameN-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)c(OC)c1
InChIInChI=1S/C21H19FN4O4S/c1-29-15-6-7-16(17(11-15)30-2)23-19(27)12-31-20-9-8-18(25-26-20)24-21(28)13-4-3-5-14(22)10-13/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyGAYQDJZKFSZURF-UHFFFAOYSA-N
XLogP3.62
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide (CID 42138390) is N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide is COc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)c(OC)c1.
What is the InChIKey of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
The InChIKey is GAYQDJZKFSZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-29-15-6-7-16(17(11-15)30-2)23-19(27)12-31-20-9-8-18(25-26-20)24-21(28)13-4-3-5-14(22)10-13/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide?
N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide has a molecular weight of 442.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 42138390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).