3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid

C20H17N5O4S — CID 126472436

IUPAC3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNc2ccc3ncc(-c4cccc(C(=O)O)c4)n3n2)cc1
InChIInChI=1S/C20H17N5O4S/c21-30(28,29)16-6-4-13(5-7-16)11-22-18-8-9-19-23-12-17(25(19)24-18)14-2-1-3-15(10-14)20(26)27/h1-10,12H,11H2,(H,22,24)(H,26,27)(H2,21,28,29)
InChIKeyUMIPHJJJJYRVJV-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.35
Rot. Bonds6

About 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid

3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid (PubChem CID 126472436) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
PubChem CID126472436
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNc2ccc3ncc(-c4cccc(C(=O)O)c4)n3n2)cc1
InChIInChI=1S/C20H17N5O4S/c21-30(28,29)16-6-4-13(5-7-16)11-22-18-8-9-19-23-12-17(25(19)24-18)14-2-1-3-15(10-14)20(26)27/h1-10,12H,11H2,(H,22,24)(H,26,27)(H2,21,28,29)
InChIKeyUMIPHJJJJYRVJV-UHFFFAOYSA-N
XLogP2.35
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The IUPAC name of 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid (CID 126472436) is 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid is NS(=O)(=O)c1ccc(CNc2ccc3ncc(-c4cccc(C(=O)O)c4)n3n2)cc1.
What is the InChIKey of 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The InChIKey is UMIPHJJJJYRVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c21-30(28,29)16-6-4-13(5-7-16)11-22-18-8-9-19-23-12-17(25(19)24-18)14-2-1-3-15(10-14)20(26)27/h1-10,12H,11H2,(H,22,24)(H,26,27)(H2,21,28,29).
What are the key properties of 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid has a molecular weight of 423.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-sulfamoylphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 126472436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).