3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide

C12H19BrN4O3S — CID 114436519

IUPAC3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C12H19BrN4O3S/c13-10-7-16-17(8-9-3-1-4-9)12(18)11(10)15-5-2-6-21(14,19)20/h7,9,15H,1-6,8H2,(H2,14,19,20)
InChIKeyAGZYLDSTGUFGOB-UHFFFAOYSA-N
MW379.28 g/mol
LogP0.90
Rot. Bonds7

About 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide

3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide (PubChem CID 114436519) has the molecular formula C12H19BrN4O3S and a molecular weight of 379.28 g/mol. Its IUPAC name is 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide
PubChem CID114436519
Molecular FormulaC12H19BrN4O3S
Molecular Weight379.28 g/mol
Exact Mass378.04
IUPAC Name3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C12H19BrN4O3S/c13-10-7-16-17(8-9-3-1-4-9)12(18)11(10)15-5-2-6-21(14,19)20/h7,9,15H,1-6,8H2,(H2,14,19,20)
InChIKeyAGZYLDSTGUFGOB-UHFFFAOYSA-N
XLogP0.90
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide?
The IUPAC name of 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide (CID 114436519) is 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1c(Br)cnn(CC2CCC2)c1=O.
What is the InChIKey of 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide?
The InChIKey is AGZYLDSTGUFGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O3S/c13-10-7-16-17(8-9-3-1-4-9)12(18)11(10)15-5-2-6-21(14,19)20/h7,9,15H,1-6,8H2,(H2,14,19,20).
What are the key properties of 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide?
3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide has a molecular weight of 379.28 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 114436519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).