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

C30H31N5O4S2 — CID 155457881

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

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide (PubChem CID 155457881) has the molecular formula C30H31N5O4S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide
• PubChem CID: 155457881
• Molecular Formula: C30H31N5O4S2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.18
• IUPAC Name: N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide
• SMILES: COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(-c6cccs6)cc5)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C30H31N5O4S2/c1-19-16-25(30-31-20(2)29(35(30)32-19)22-9-12-26(38-3)27(17-22)39-4)34-14-13-23(18-34)33-41(36,37)24-10-7-21(8-11-24)28-6-5-15-40-28/h5-12,15-17,23,33H,13-14,18H2,1-4H3/t23-/m1/s1
• InChIKey: JBPXDDLSUMQKNJ-HSZRJFAPSA-N
• XLogP: 5.32
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide (CID 155457881) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide.

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

The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(-c6cccs6)cc5)C4)cc(C)nn23)cc1OC.

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

The InChIKey is JBPXDDLSUMQKNJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31N5O4S2/c1-19-16-25(30-31-20(2)29(35(30)32-19)22-9-12-26(38-3)27(17-22)39-4)34-14-13-23(18-34)33-41(36,37)24-10-7-21(8-11-24)28-6-5-15-40-28/h5-12,15-17,23,33H,13-14,18H2,1-4H3/t23-/m1/s1.

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

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide has a molecular weight of 589.74 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide is sourced from PubChem (CID 155457881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).