N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

C20H20N6O4S — CID 57390137

IUPACN-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCCC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIInChI=1S/C20H20N6O4S/c1-4-5-18(17-13-22-25-9-8-15(12-21)10-19(17)25)23-24(3)31(29,30)20-11-16(26(27)28)7-6-14(20)2/h6-11,13H,4-5H2,1-3H3/b23-18+
InChIKeyMYNIKCFXODKJJS-PTGBLXJZSA-N
MW440.49 g/mol
LogP3.25
Rot. Bonds7

About N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 57390137) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID57390137
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCCC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIInChI=1S/C20H20N6O4S/c1-4-5-18(17-13-22-25-9-8-15(12-21)10-19(17)25)23-24(3)31(29,30)20-11-16(26(27)28)7-6-14(20)2/h6-11,13H,4-5H2,1-3H3/b23-18+
InChIKeyMYNIKCFXODKJJS-PTGBLXJZSA-N
XLogP3.25
TPSA133.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 46834968
N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57391917
N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide
CID 46830642
N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 68501801
2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
CID 134130336
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 68500770
ethyl 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556763
N-[(Z)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-piperidin-1-ylethyl)amino]-5-nitrobenzenesulfonamide;hydrochloride
CID 87476625
methyl 3-[[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoate
CID 68502208
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]-5-nitrobenzenesulfonamide
CID 68502623
N-(2-hydroxyethyl)-2-methyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 25172478

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 57390137) is N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is CCC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is MYNIKCFXODKJJS-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-4-5-18(17-13-22-25-9-8-15(12-21)10-19(17)25)23-24(3)31(29,30)20-11-16(26(27)28)7-6-14(20)2/h6-11,13H,4-5H2,1-3H3/b23-18+.
What are the key properties of N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 57390137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).