3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide

C17H17N7O4S — CID 122292909

IUPAC3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCCNc3ccc(-n4cccn4)nn3)cc21
InChIInChI=1S/C17H17N7O4S/c1-23-13-11-12(3-4-14(13)28-17(23)25)29(26,27)20-9-8-18-15-5-6-16(22-21-15)24-10-2-7-19-24/h2-7,10-11,20H,8-9H2,1H3,(H,18,21)
InChIKeyLFNXHOJSRHUJSV-UHFFFAOYSA-N
MW415.44 g/mol
LogP0.50
Rot. Bonds7

About 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 122292909) has the molecular formula C17H17N7O4S and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID122292909
Molecular FormulaC17H17N7O4S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCCNc3ccc(-n4cccn4)nn3)cc21
InChIInChI=1S/C17H17N7O4S/c1-23-13-11-12(3-4-14(13)28-17(23)25)29(26,27)20-9-8-18-15-5-6-16(22-21-15)24-10-2-7-19-24/h2-7,10-11,20H,8-9H2,1H3,(H,18,21)
InChIKeyLFNXHOJSRHUJSV-UHFFFAOYSA-N
XLogP0.50
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122327357
3,5-difluoro-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122292893
4-cyano-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122292941
3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide
CID 122314444
2-chloro-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 16654544
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122293232
N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954
N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]naphthalene-2-sulfonamide
CID 122307338
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122290051
3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
CID 146025070
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
N-[(2-fluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760792

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide (CID 122292909) is 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NCCNc3ccc(-n4cccn4)nn3)cc21.
What is the InChIKey of 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is LFNXHOJSRHUJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4S/c1-23-13-11-12(3-4-14(13)28-17(23)25)29(26,27)20-9-8-18-15-5-6-16(22-21-15)24-10-2-7-19-24/h2-7,10-11,20H,8-9H2,1H3,(H,18,21).
What are the key properties of 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 415.44 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122292909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).