2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide

C22H21Cl2N3O2S — CID 162522651

IUPAC2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(SCC(=O)Nc3ccnnc3)cc2Cl)ccc1O
InChIInChI=1S/C22H21Cl2N3O2S/c1-13(2)17-7-14(3-4-21(17)28)8-18-19(23)9-16(10-20(18)24)30-12-22(29)27-15-5-6-25-26-11-15/h3-7,9-11,13,28H,8,12H2,1-2H3,(H,25,27,29)
InChIKeyWNCHJZPSPIDBFC-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.93
Rot. Bonds7

About 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide (PubChem CID 162522651) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide
PubChem CID162522651
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(SCC(=O)Nc3ccnnc3)cc2Cl)ccc1O
InChIInChI=1S/C22H21Cl2N3O2S/c1-13(2)17-7-14(3-4-21(17)28)8-18-19(23)9-16(10-20(18)24)30-12-22(29)27-15-5-6-25-26-11-15/h3-7,9-11,13,28H,8,12H2,1-2H3,(H,25,27,29)
InChIKeyWNCHJZPSPIDBFC-UHFFFAOYSA-N
XLogP5.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide with MolForge

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Related Compounds

4-[(2,6-dichloro-4-ethylsulfanylphenyl)methyl]-2-propan-2-ylphenol;N-pyridazin-3-ylformamide
CID 162522552
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
CID 162522712
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]acetic acid
CID 162522675
2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid
CID 162522625
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7957082
2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17019871
N-(4-amino-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61384636
2-(4-chlorophenyl)sulfanyl-N-(3,5-dichloro-4-hydroxyphenyl)acetamide
CID 1026425

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide?
The IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide (CID 162522651) is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide is CC(C)c1cc(Cc2c(Cl)cc(SCC(=O)Nc3ccnnc3)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide?
The InChIKey is WNCHJZPSPIDBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-13(2)17-7-14(3-4-21(17)28)8-18-19(23)9-16(10-20(18)24)30-12-22(29)27-15-5-6-25-26-11-15/h3-7,9-11,13,28H,8,12H2,1-2H3,(H,25,27,29).
What are the key properties of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide?
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide has a molecular weight of 462.40 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide is sourced from PubChem (CID 162522651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).