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

C21H17FN4O4S — CID 42139057

IUPACN-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17FN4O4S/c22-15-4-2-1-3-14(15)21(28)24-18-7-8-20(26-25-18)31-12-19(27)23-13-5-6-16-17(11-13)30-10-9-29-16/h1-8,11H,9-10,12H2,(H,23,27)(H,24,25,28)
InChIKeyRXQGSRJZGOBCLQ-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]-2-fluorobenzamide

N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide (PubChem CID 42139057) 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]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide
PubChem CID42139057
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]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17FN4O4S/c22-15-4-2-1-3-14(15)21(28)24-18-7-8-20(26-25-18)31-12-19(27)23-13-5-6-16-17(11-13)30-10-9-29-16/h1-8,11H,9-10,12H2,(H,23,27)(H,24,25,28)
InChIKeyRXQGSRJZGOBCLQ-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

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

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Related Compounds

N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676
N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 3672166
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562832
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16815052
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 18561132
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867

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]-2-fluorobenzamide?
The IUPAC name of N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide (CID 42139057) is N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide?
The canonical SMILES for N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide is O=C(CSc1ccc(NC(=O)c2ccccc2F)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]-2-fluorobenzamide?
The InChIKey is RXQGSRJZGOBCLQ-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)31-12-19(27)23-13-5-6-16-17(11-13)30-10-9-29-16/h1-8,11H,9-10,12H2,(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]-2-fluorobenzamide?
N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-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]-2-fluorobenzamide is sourced from PubChem (CID 42139057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).