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

C26H26ClN5O4S — CID 142400824

IUPAC(NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC/C(=N/S(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H26ClN5O4S/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/h5-10,13-14H,11-12,15H2,1-4H3/b30-20-
InChIKeyPDQBCACHRSDEMP-COEJQBHMSA-N
MW540.05 g/mol
LogP4.72
Rot. Bonds6

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

(NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide (PubChem CID 142400824) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide
PubChem CID142400824
Molecular FormulaC26H26ClN5O4S
Molecular Weight540.05 g/mol
Exact Mass539.14
IUPAC Name(NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC/C(=N/S(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H26ClN5O4S/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/h5-10,13-14H,11-12,15H2,1-4H3/b30-20-
InChIKeyPDQBCACHRSDEMP-COEJQBHMSA-N
XLogP4.72
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide (CID 142400824) is (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CC/C(=N/S(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide?
The InChIKey is PDQBCACHRSDEMP-COEJQBHMSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/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/h5-10,13-14H,11-12,15H2,1-4H3/b30-20-.
What are the key properties of (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide?
(NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide has a molecular weight of 540.05 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-chloro-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ylidene]benzenesulfonamide is sourced from PubChem (CID 142400824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).