4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide

C29H33N5O4S — CID 155457882

About 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide

4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 155457882) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 155457882
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
• SMILES: COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C6CC6)cc5)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C29H33N5O4S/c1-18-15-25(29-30-19(2)28(34(29)31-18)22-9-12-26(37-3)27(16-22)38-4)33-14-13-23(17-33)32-39(35,36)24-10-7-21(8-11-24)20-5-6-20/h7-12,15-16,20,23,32H,5-6,13-14,17H2,1-4H3/t23-/m1/s1
• InChIKey: LWOWVFBAIADOPB-HSZRJFAPSA-N
• XLogP: 4.46
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 155457882) is 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?

The canonical SMILES for 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C6CC6)cc5)C4)cc(C)nn23)cc1OC.

What is the InChIKey of 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is LWOWVFBAIADOPB-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-18-15-25(29-30-19(2)28(34(29)31-18)22-9-12-26(37-3)27(16-22)38-4)33-14-13-23(17-33)32-39(35,36)24-10-7-21(8-11-24)20-5-6-20/h7-12,15-16,20,23,32H,5-6,13-14,17H2,1-4H3/t23-/m1/s1.

What are the key properties of 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?

4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 547.68 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 155457882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).