5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide

C17H14BrN5O2S — CID 68500770

IUPAC5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(C)N=Cc1cnn2ccc(C#N)cc12
InChIInChI=1S/C17H14BrN5O2S/c1-12-3-4-15(18)8-17(12)26(24,25)22(2)20-10-14-11-21-23-6-5-13(9-19)7-16(14)23/h3-8,10-11H,1-2H3
InChIKeyJUYJIYYFWNFOJF-UHFFFAOYSA-N
MW432.30 g/mol
LogP2.93
Rot. Bonds4

About 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide

5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide (PubChem CID 68500770) has the molecular formula C17H14BrN5O2S and a molecular weight of 432.30 g/mol. Its IUPAC name is 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
PubChem CID68500770
Molecular FormulaC17H14BrN5O2S
Molecular Weight432.30 g/mol
Exact Mass431.01
IUPAC Name5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(C)N=Cc1cnn2ccc(C#N)cc12
InChIInChI=1S/C17H14BrN5O2S/c1-12-3-4-15(18)8-17(12)26(24,25)22(2)20-10-14-11-21-23-6-5-13(9-19)7-16(14)23/h3-8,10-11H,1-2H3
InChIKeyJUYJIYYFWNFOJF-UHFFFAOYSA-N
XLogP2.93
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide (CID 68500770) is 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)N(C)N=Cc1cnn2ccc(C#N)cc12.
What is the InChIKey of 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The InChIKey is JUYJIYYFWNFOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2S/c1-12-3-4-15(18)8-17(12)26(24,25)22(2)20-10-14-11-21-23-6-5-13(9-19)7-16(14)23/h3-8,10-11H,1-2H3.
What are the key properties of 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide has a molecular weight of 432.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 68500770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).