N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide

C25H29N5O7S — CID 121059309

IUPACN-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide
SMILESCCOc1ccc(OCC)c(S(=O)(=O)NCCOc2ccc3nnc(-c4ccc(OC)cc4OC)n3n2)c1
InChIInChI=1S/C25H29N5O7S/c1-5-35-18-8-10-20(36-6-2)22(16-18)38(31,32)26-13-14-37-24-12-11-23-27-28-25(30(23)29-24)19-9-7-17(33-3)15-21(19)34-4/h7-12,15-16,26H,5-6,13-14H2,1-4H3
InChIKeyJMZVPNLNOCVQQY-UHFFFAOYSA-N
MW543.60 g/mol
LogP2.96
Rot. Bonds13

About N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide

N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide (PubChem CID 121059309) has the molecular formula C25H29N5O7S and a molecular weight of 543.60 g/mol. Its IUPAC name is N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide
PubChem CID121059309
Molecular FormulaC25H29N5O7S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC NameN-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide
SMILESCCOc1ccc(OCC)c(S(=O)(=O)NCCOc2ccc3nnc(-c4ccc(OC)cc4OC)n3n2)c1
InChIInChI=1S/C25H29N5O7S/c1-5-35-18-8-10-20(36-6-2)22(16-18)38(31,32)26-13-14-37-24-12-11-23-27-28-25(30(23)29-24)19-9-7-17(33-3)15-21(19)34-4/h7-12,15-16,26H,5-6,13-14H2,1-4H3
InChIKeyJMZVPNLNOCVQQY-UHFFFAOYSA-N
XLogP2.96
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059304
2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide
CID 121059295
2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059266
N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide
CID 121059512
N-[2-(3,5-dimethylphenoxy)ethyl]-2,5-diethoxybenzenesulfonamide
CID 30365980
4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059260
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propane-2-sulfonamide
CID 121059365
2-(4-ethoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059455
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
2,5-dimethoxy-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 35395703
2,5-dimethoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 4987407
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 113103108

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide?
The IUPAC name of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide (CID 121059309) is N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide is CCOc1ccc(OCC)c(S(=O)(=O)NCCOc2ccc3nnc(-c4ccc(OC)cc4OC)n3n2)c1.
What is the InChIKey of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide?
The InChIKey is JMZVPNLNOCVQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7S/c1-5-35-18-8-10-20(36-6-2)22(16-18)38(31,32)26-13-14-37-24-12-11-23-27-28-25(30(23)29-24)19-9-7-17(33-3)15-21(19)34-4/h7-12,15-16,26H,5-6,13-14H2,1-4H3.
What are the key properties of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide?
N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide has a molecular weight of 543.60 g/mol, XLogP of 2.96, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide is sourced from PubChem (CID 121059309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).