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

C26H28ClN5O4S — CID 135217200

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

4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 135217200) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is 4-chloro-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-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 135217200
• Molecular Formula: C26H28ClN5O4S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.16
• IUPAC Name: 4-chloro-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(Cl)cc5)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C26H28ClN5O4S/c1-16-13-22(31-12-11-20(15-31)30-37(33,34)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(35-3)24(14-18)36-4/h5-10,13-14,20,30H,11-12,15H2,1-4H3/t20-/m1/s1
• InChIKey: QJTDMVCTQGZBET-HXUWFJFHSA-N
• XLogP: 4.24
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-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-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 135217200) is 4-chloro-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-chloro-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-chloro-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(Cl)cc5)C4)cc(C)nn23)cc1OC.

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

The InChIKey is QJTDMVCTQGZBET-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c1-16-13-22(31-12-11-20(15-31)30-37(33,34)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(35-3)24(14-18)36-4/h5-10,13-14,20,30H,11-12,15H2,1-4H3/t20-/m1/s1.

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

4-chloro-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 542.06 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-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 135217200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).