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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(-c6cccs6)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=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
InChIKeyJBPXDDLSUMQKNJ-HSZRJFAPSA-N
MW589.74 g/mol
LogP5.32
Rot. Bonds8

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 NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide
PubChem CID155457881
Molecular FormulaC30H31N5O4S2
Molecular Weight589.74 g/mol
Exact Mass589.18
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(-c6cccs6)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=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
InChIKeyJBPXDDLSUMQKNJ-HSZRJFAPSA-N
XLogP5.32
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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).

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