ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

C20H25N5O4S2 — CID 40773980

IUPACethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1
InChIInChI=1S/C20H25N5O4S2/c1-4-16(20(26)29-5-2)30-19-11-10-17-22-23-18(25(17)24-19)12-13-21-31(27,28)15-8-6-14(3)7-9-15/h6-11,16,21H,4-5,12-13H2,1-3H3/t16-/m1/s1
InChIKeyZTALQFKIPIBRNT-MRXNPFEDSA-N
MW463.59 g/mol
LogP2.39
Rot. Bonds10

About ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (PubChem CID 40773980) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
PubChem CID40773980
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC Nameethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1
InChIInChI=1S/C20H25N5O4S2/c1-4-16(20(26)29-5-2)30-19-11-10-17-22-23-18(25(17)24-19)12-13-21-31(27,28)15-8-6-14(3)7-9-15/h6-11,16,21H,4-5,12-13H2,1-3H3/t16-/m1/s1
InChIKeyZTALQFKIPIBRNT-MRXNPFEDSA-N
XLogP2.39
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 18562925
methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7207627
N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900628
N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 20900661
N-(4-chlorophenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900634
ethyl 4-[[2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 43957548
N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900652
N-(3-chloro-4-methylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900635
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 20900578
methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7207628
methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7081018
N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 43957544

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (CID 40773980) is ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1.
What is the InChIKey of ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The InChIKey is ZTALQFKIPIBRNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c1-4-16(20(26)29-5-2)30-19-11-10-17-22-23-18(25(17)24-19)12-13-21-31(27,28)15-8-6-14(3)7-9-15/h6-11,16,21H,4-5,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate has a molecular weight of 463.59 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 40773980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).