N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide

C22H22ClN3O4S — CID 18584258

IUPACN-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cc(-c2ccc(SCC(=O)NCc3ccccc3Cl)nn2)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O4S/c1-28-18-10-15(11-19(29-2)22(18)30-3)17-8-9-21(26-25-17)31-13-20(27)24-12-14-6-4-5-7-16(14)23/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyFRXIRSUPTQYYPQ-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.23
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 18584258) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID18584258
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cc(-c2ccc(SCC(=O)NCc3ccccc3Cl)nn2)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O4S/c1-28-18-10-15(11-19(29-2)22(18)30-3)17-8-9-21(26-25-17)31-13-20(27)24-12-14-6-4-5-7-16(14)23/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyFRXIRSUPTQYYPQ-UHFFFAOYSA-N
XLogP4.23
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8543095
N-[(2-methoxyphenyl)methyl]-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936649
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 8543348
N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8699366
2-[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7205977
N-[2-(2-methoxyphenyl)ethyl]-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936648
2-(2-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2342913
N-[(2-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2679607
3-ethylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyridazine
CID 7672970
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 8541401
N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 16916971
N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 9209715

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide (CID 18584258) is N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide is COc1cc(-c2ccc(SCC(=O)NCc3ccccc3Cl)nn2)cc(OC)c1OC.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is FRXIRSUPTQYYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-28-18-10-15(11-19(29-2)22(18)30-3)17-8-9-21(26-25-17)31-13-20(27)24-12-14-6-4-5-7-16(14)23/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 459.96 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 18584258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).