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

C27H31N5O4S — CID 142400755

IUPACN-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H31N5O4S/c1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3
InChIKeyGTYPZLIRZDMVNG-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.90
Rot. Bonds7

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

N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 142400755) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID142400755
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC NameN-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H31N5O4S/c1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3
InChIKeyGTYPZLIRZDMVNG-UHFFFAOYSA-N
XLogP3.90
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide (CID 142400755) is N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is GTYPZLIRZDMVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3.
What are the key properties of N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 521.64 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 142400755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).