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

C16H14IN5O4S — CID 25171857

IUPACN-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(I)cc12
InChIInChI=1S/C16H14IN5O4S/c1-11-3-4-14(22(23)24)8-16(11)27(25,26)20(2)18-9-12-10-19-21-6-5-13(17)7-15(12)21/h3-10H,1-2H3/b18-9+
InChIKeyLDEHBRLTWNLYPK-GIJQJNRQSA-N
MW499.29 g/mol
LogP2.81
Rot. Bonds5

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

N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 25171857) has the molecular formula C16H14IN5O4S and a molecular weight of 499.29 g/mol. Its IUPAC name is N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID25171857
Molecular FormulaC16H14IN5O4S
Molecular Weight499.29 g/mol
Exact Mass498.98
IUPAC NameN-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(I)cc12
InChIInChI=1S/C16H14IN5O4S/c1-11-3-4-14(22(23)24)8-16(11)27(25,26)20(2)18-9-12-10-19-21-6-5-13(17)7-15(12)21/h3-10H,1-2H3/b18-9+
InChIKeyLDEHBRLTWNLYPK-GIJQJNRQSA-N
XLogP2.81
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 25172062
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 25172477
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 25172661
2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
CID 57397253
N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
CID 122188271
3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 25170000
2-((2-Methyl-5-nitrophenyl)sulfonyl)-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 16032932
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-fluoro-N-methyl-5-nitrobenzenesulfonamide
CID 25170003
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide
CID 25170004
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-nitrobenzenesulfonamide
CID 25170005
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-2-[methyl-[2-(methylamino)ethyl]amino]-5-nitrobenzenesulfonamide
CID 25170203

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 25171857) is N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(I)cc12.
What is the InChIKey of N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is LDEHBRLTWNLYPK-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14IN5O4S/c1-11-3-4-14(22(23)24)8-16(11)27(25,26)20(2)18-9-12-10-19-21-6-5-13(17)7-15(12)21/h3-10H,1-2H3/b18-9+.
What are the key properties of N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 499.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-iodopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25171857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).