4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide

C21H21N5O4S — CID 25103689

IUPAC4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC
InChIInChI=1S/C21H21N5O4S/c1-29-18-8-5-15(11-19(18)30-2)17-13-24-21-10-9-20(25-26(17)21)23-12-14-3-6-16(7-4-14)31(22,27)28/h3-11,13H,12H2,1-2H3,(H,23,25)(H2,22,27,28)
InChIKeyUPFVAHVWLNBVSG-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.67
Rot. Bonds7

About 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide

4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide (PubChem CID 25103689) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
PubChem CID25103689
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC
InChIInChI=1S/C21H21N5O4S/c1-29-18-8-5-15(11-19(18)30-2)17-13-24-21-10-9-20(25-26(17)21)23-12-14-3-6-16(7-4-14)31(22,27)28/h3-11,13H,12H2,1-2H3,(H,23,25)(H2,22,27,28)
InChIKeyUPFVAHVWLNBVSG-UHFFFAOYSA-N
XLogP2.67
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide (CID 25103689) is 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide is COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC.
What is the InChIKey of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide?
The InChIKey is UPFVAHVWLNBVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-29-18-8-5-15(11-19(18)30-2)17-13-24-21-10-9-20(25-26(17)21)23-12-14-3-6-16(7-4-14)31(22,27)28/h3-11,13H,12H2,1-2H3,(H,23,25)(H2,22,27,28).
What are the key properties of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide?
4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 25103689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).