(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide

C22H22ClN3O2S — CID 92881893

IUPAC(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-14-4-7-17(8-5-14)13-24-22(28)16(3)29-20-10-11-21(27)26(25-20)18-9-6-15(2)19(23)12-18/h4-12,16H,13H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeyWGJOAAXNWLCSFV-INIZCTEOSA-N
MW427.96 g/mol
LogP4.30
Rot. Bonds6

About (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide

(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 92881893) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
PubChem CID92881893
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-14-4-7-17(8-5-14)13-24-22(28)16(3)29-20-10-11-21(27)26(25-20)18-9-6-15(2)19(23)12-18/h4-12,16H,13H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeyWGJOAAXNWLCSFV-INIZCTEOSA-N
XLogP4.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide with MolForge

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Related Compounds

(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 92881918
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 92881869
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 92881922
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[2-(furan-2-yl)ethyl]propanamide
CID 92881972
N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383825
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92881958
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914
(2R)-N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881994
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide
CID 46383754
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 92881948
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 46383738
(2R)-N-(3-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide (CID 92881893) is (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)[C@H](C)Sc2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)cc1.
What is the InChIKey of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is WGJOAAXNWLCSFV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-14-4-7-17(8-5-14)13-24-22(28)16(3)29-20-10-11-21(27)26(25-20)18-9-6-15(2)19(23)12-18/h4-12,16H,13H2,1-3H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide?
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 427.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 92881893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).