ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate

C25H26N6O5S2 — CID 43957539

IUPACethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1
InChIInChI=1S/C25H26N6O5S2/c1-3-36-25(33)19-6-4-5-7-20(19)27-23(32)16-37-24-13-12-21-28-29-22(31(21)30-24)14-15-26-38(34,35)18-10-8-17(2)9-11-18/h4-13,26H,3,14-16H2,1-2H3,(H,27,32)
InChIKeyOJHMWDOWERKOOB-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.86
Rot. Bonds11

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

ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 43957539) has the molecular formula C25H26N6O5S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID43957539
Molecular FormulaC25H26N6O5S2
Molecular Weight554.65 g/mol
Exact Mass554.14
IUPAC Nameethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1
InChIInChI=1S/C25H26N6O5S2/c1-3-36-25(33)19-6-4-5-7-20(19)27-23(32)16-37-24-13-12-21-28-29-22(31(21)30-24)14-15-26-38(34,35)18-10-8-17(2)9-11-18/h4-13,26H,3,14-16H2,1-2H3,(H,27,32)
InChIKeyOJHMWDOWERKOOB-UHFFFAOYSA-N
XLogP2.86
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate (CID 43957539) is ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1.
What is the InChIKey of ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is OJHMWDOWERKOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S2/c1-3-36-25(33)19-6-4-5-7-20(19)27-23(32)16-37-24-13-12-21-28-29-22(31(21)30-24)14-15-26-38(34,35)18-10-8-17(2)9-11-18/h4-13,26H,3,14-16H2,1-2H3,(H,27,32).
What are the key properties of ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 554.65 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 43957539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).