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

C21H19ClN6O7S — CID 121059295

IUPAC2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)nn23)c(OC)c1
InChIInChI=1S/C21H19ClN6O7S/c1-33-14-4-5-15(17(12-14)34-2)21-25-24-19-7-8-20(26-27(19)21)35-10-9-23-36(31,32)18-11-13(28(29)30)3-6-16(18)22/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeyHKNUJFKCVBWHDR-UHFFFAOYSA-N
MW534.94 g/mol
LogP2.73
Rot. Bonds10

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

2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide (PubChem CID 121059295) has the molecular formula C21H19ClN6O7S and a molecular weight of 534.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide
PubChem CID121059295
Molecular FormulaC21H19ClN6O7S
Molecular Weight534.94 g/mol
Exact Mass534.07
IUPAC Name2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)nn23)c(OC)c1
InChIInChI=1S/C21H19ClN6O7S/c1-33-14-4-5-15(17(12-14)34-2)21-25-24-19-7-8-20(26-27(19)21)35-10-9-23-36(31,32)18-11-13(28(29)30)3-6-16(18)22/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeyHKNUJFKCVBWHDR-UHFFFAOYSA-N
XLogP2.73
TPSA160.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.94
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide
CID 121059309
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
4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059260
2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 121059243
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propane-2-sulfonamide
CID 121059365
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
CID 23151841
N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
CID 121059274
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide (CID 121059295) is 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide is COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)nn23)c(OC)c1.
What is the InChIKey of 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is HKNUJFKCVBWHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O7S/c1-33-14-4-5-15(17(12-14)34-2)21-25-24-19-7-8-20(26-27(19)21)35-10-9-23-36(31,32)18-11-13(28(29)30)3-6-16(18)22/h3-8,11-12,23H,9-10H2,1-2H3.
What are the key properties of 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 534.94 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 121059295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).