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

C26H29N5O4S — CID 135217250

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H29N5O4S/c1-17-14-22(30-13-12-20(16-30)29-36(32,33)21-8-6-5-7-9-21)26-27-18(2)25(31(26)28-17)19-10-11-23(34-3)24(15-19)35-4/h5-11,14-15,20,29H,12-13,16H2,1-4H3/t20-/m1/s1
InChIKeyYABJESFPYFZCGL-HXUWFJFHSA-N
MW507.62 g/mol
LogP3.59
Rot. Bonds7

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

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 135217250) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 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]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID135217250
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H29N5O4S/c1-17-14-22(30-13-12-20(16-30)29-36(32,33)21-8-6-5-7-9-21)26-27-18(2)25(31(26)28-17)19-10-11-23(34-3)24(15-19)35-4/h5-11,14-15,20,29H,12-13,16H2,1-4H3/t20-/m1/s1
InChIKeyYABJESFPYFZCGL-HXUWFJFHSA-N
XLogP3.59
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 135217250) is 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 N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 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)c5ccccc5)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]benzenesulfonamide?
The InChIKey is YABJESFPYFZCGL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-17-14-22(30-13-12-20(16-30)29-36(32,33)21-8-6-5-7-9-21)26-27-18(2)25(31(26)28-17)19-10-11-23(34-3)24(15-19)35-4/h5-11,14-15,20,29H,12-13,16H2,1-4H3/t20-/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]benzenesulfonamide?
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 507.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]benzenesulfonamide is sourced from PubChem (CID 135217250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).