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

C26H28ClN5O4S — CID 142400757

IUPAC4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=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
InChIKeyQJTDMVCTQGZBET-UHFFFAOYSA-N
MW542.06 g/mol
LogP4.24
Rot. Bonds7

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

4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 142400757) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 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]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID142400757
Molecular FormulaC26H28ClN5O4S
Molecular Weight542.06 g/mol
Exact Mass541.16
IUPAC Name4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=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
InChIKeyQJTDMVCTQGZBET-UHFFFAOYSA-N
XLogP4.24
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 142400757) is 4-chloro-N-[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-[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-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=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]benzenesulfonamide?
The InChIKey is QJTDMVCTQGZBET-UHFFFAOYSA-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.
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]benzenesulfonamide?
4-chloro-N-[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-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 142400757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).