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

C22H21Cl2N3O2S — CID 162522903

IUPAC2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(SCC(=O)Nc3cccnn3)cc2Cl)ccc1O
InChIInChI=1S/C22H21Cl2N3O2S/c1-13(2)16-8-14(5-6-20(16)28)9-17-18(23)10-15(11-19(17)24)30-12-22(29)26-21-4-3-7-25-27-21/h3-8,10-11,13,28H,9,12H2,1-2H3,(H,26,27,29)
InChIKeyTTZMEQMXRGFPDG-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-3-ylacetamide

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide (PubChem CID 162522903) 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-3-ylacetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide
PubChem CID162522903
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-3-ylacetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(SCC(=O)Nc3cccnn3)cc2Cl)ccc1O
InChIInChI=1S/C22H21Cl2N3O2S/c1-13(2)16-8-14(5-6-20(16)28)9-17-18(23)10-15(11-19(17)24)30-12-22(29)26-21-4-3-7-25-27-21/h3-8,10-11,13,28H,9,12H2,1-2H3,(H,26,27,29)
InChIKeyTTZMEQMXRGFPDG-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

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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-3-ylacetamide?
The IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide (CID 162522903) is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide is CC(C)c1cc(Cc2c(Cl)cc(SCC(=O)Nc3cccnn3)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide?
The InChIKey is TTZMEQMXRGFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-13(2)16-8-14(5-6-20(16)28)9-17-18(23)10-15(11-19(17)24)30-12-22(29)26-21-4-3-7-25-27-21/h3-8,10-11,13,28H,9,12H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-ylacetamide?
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-3-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-3-ylacetamide is sourced from PubChem (CID 162522903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).