2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide

C16H11ClN6O4S — CID 57397253

IUPAC2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClN6O4S/c1-21(28(26,27)16-7-13(23(24)25)2-3-14(16)17)19-9-12-10-20-22-5-4-11(8-18)6-15(12)22/h2-7,9-10H,1H3/b19-9+
InChIKeyUEFZRFACZLNVSZ-DJKKODMXSA-N
MW418.82 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide

2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 57397253) has the molecular formula C16H11ClN6O4S and a molecular weight of 418.82 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
PubChem CID57397253
Molecular FormulaC16H11ClN6O4S
Molecular Weight418.82 g/mol
Exact Mass418.03
IUPAC Name2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClN6O4S/c1-21(28(26,27)16-7-13(23(24)25)2-3-14(16)17)19-9-12-10-20-22-5-4-11(8-18)6-15(12)22/h2-7,9-10H,1H3/b19-9+
InChIKeyUEFZRFACZLNVSZ-DJKKODMXSA-N
XLogP2.42
TPSA133.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide (CID 57397253) is 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide is CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is UEFZRFACZLNVSZ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H11ClN6O4S/c1-21(28(26,27)16-7-13(23(24)25)2-3-14(16)17)19-9-12-10-20-22-5-4-11(8-18)6-15(12)22/h2-7,9-10H,1H3/b19-9+.
What are the key properties of 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide?
2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 418.82 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 57397253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).