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

C26H28ClN5O3S — CID 135217291

IUPAC4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H28ClN5O3S/c1-16-13-22(31-12-11-20(15-31)30-36(33)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(34-3)24(14-18)35-4/h5-10,13-14,20,30H,11-12,15H2,1-4H3
InChIKeyXBHAZWBQWBNYBW-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.57
Rot. Bonds7

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

4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide (PubChem CID 135217291) has the molecular formula C26H28ClN5O3S and a molecular weight of 526.06 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide
PubChem CID135217291
Molecular FormulaC26H28ClN5O3S
Molecular Weight526.06 g/mol
Exact Mass525.16
IUPAC Name4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H28ClN5O3S/c1-16-13-22(31-12-11-20(15-31)30-36(33)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(34-3)24(14-18)35-4/h5-10,13-14,20,30H,11-12,15H2,1-4H3
InChIKeyXBHAZWBQWBNYBW-UHFFFAOYSA-N
XLogP4.57
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide?
The IUPAC name of 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide (CID 135217291) is 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide.
What is the SMILES notation for 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide?
The canonical SMILES for 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide is COc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide?
The InChIKey is XBHAZWBQWBNYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S/c1-16-13-22(31-12-11-20(15-31)30-36(33)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(34-3)24(14-18)35-4/h5-10,13-14,20,30H,11-12,15H2,1-4H3.
What are the key properties of 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide?
4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide has a molecular weight of 526.06 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfinamide is sourced from PubChem (CID 135217291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).