5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide

C23H24ClN5O2S — CID 90424706

IUPAC5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C23H24ClN5O2S/c1-23(2,3)28-32(30,31)18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16/h4-12,14-15,26,28H,13H2,1-3H3
InChIKeyDRGCXTBNXLUQGF-UHFFFAOYSA-N
MW470.00 g/mol
LogP4.74
Rot. Bonds6

About 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide

5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide (PubChem CID 90424706) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide
PubChem CID90424706
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C23H24ClN5O2S/c1-23(2,3)28-32(30,31)18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16/h4-12,14-15,26,28H,13H2,1-3H3
InChIKeyDRGCXTBNXLUQGF-UHFFFAOYSA-N
XLogP4.74
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
The IUPAC name of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide (CID 90424706) is 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.
What is the InChIKey of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
The InChIKey is DRGCXTBNXLUQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-23(2,3)28-32(30,31)18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16/h4-12,14-15,26,28H,13H2,1-3H3.
What are the key properties of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide has a molecular weight of 470.00 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide is sourced from PubChem (CID 90424706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).