2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide

C16H20BrN5O2S — CID 122321369

IUPAC2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(N2CCCC2)cnn1)c1ccccc1Br
InChIInChI=1S/C16H20BrN5O2S/c17-14-5-1-2-6-15(14)25(23,24)20-8-7-18-16-11-13(12-19-21-16)22-9-3-4-10-22/h1-2,5-6,11-12,20H,3-4,7-10H2,(H,18,21)
InChIKeyRHQQEFFLEAUVOL-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.23
Rot. Bonds7

About 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide

2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122321369) has the molecular formula C16H20BrN5O2S and a molecular weight of 426.34 g/mol. Its IUPAC name is 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
PubChem CID122321369
Molecular FormulaC16H20BrN5O2S
Molecular Weight426.34 g/mol
Exact Mass425.05
IUPAC Name2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(N2CCCC2)cnn1)c1ccccc1Br
InChIInChI=1S/C16H20BrN5O2S/c17-14-5-1-2-6-15(14)25(23,24)20-8-7-18-16-11-13(12-19-21-16)22-9-3-4-10-22/h1-2,5-6,11-12,20H,3-4,7-10H2,(H,18,21)
InChIKeyRHQQEFFLEAUVOL-UHFFFAOYSA-N
XLogP2.23
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.23
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 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide (CID 122321369) is 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1cc(N2CCCC2)cnn1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is RHQQEFFLEAUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2S/c17-14-5-1-2-6-15(14)25(23,24)20-8-7-18-16-11-13(12-19-21-16)22-9-3-4-10-22/h1-2,5-6,11-12,20H,3-4,7-10H2,(H,18,21).
What are the key properties of 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 426.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122321369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).