2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide

C20H16ClN3O3S — CID 8543348

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)NCc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O3S/c21-15-4-2-1-3-14(15)10-22-19(25)11-28-20-8-6-16(23-24-20)13-5-7-17-18(9-13)27-12-26-17/h1-9H,10-12H2,(H,22,25)
InChIKeyGTYGBPNRTKFSAP-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.93
Rot. Bonds6

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 8543348) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID8543348
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)NCc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O3S/c21-15-4-2-1-3-14(15)10-22-19(25)11-28-20-8-6-16(23-24-20)13-5-7-17-18(9-13)27-12-26-17/h1-9H,10-12H2,(H,22,25)
InChIKeyGTYGBPNRTKFSAP-UHFFFAOYSA-N
XLogP3.93
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370
N-[(2-chlorophenyl)methyl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8543095
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18562271
N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8699366
N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 18584258
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-cyclopentylacetamide
CID 7206275
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7206319
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
CID 16813518
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 7672479
2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3227996
3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
CID 7502887
N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502861

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide (CID 8543348) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide is O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)NCc1ccccc1Cl.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is GTYGBPNRTKFSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-15-4-2-1-3-14(15)10-22-19(25)11-28-20-8-6-16(23-24-20)13-5-7-17-18(9-13)27-12-26-17/h1-9H,10-12H2,(H,22,25).
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 413.89 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 8543348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).