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

C18H17N5O4S — CID 25172061

IUPACN-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESC=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIInChI=1S/C18H17N5O4S/c1-4-14-7-8-22-17(9-14)15(12-20-22)11-19-21(3)28(26,27)18-10-16(23(24)25)6-5-13(18)2/h4-12H,1H2,2-3H3/b19-11+
InChIKeyHEVUMXVYZQAWFQ-YBFXNURJSA-N
MW399.43 g/mol
LogP2.85
Rot. Bonds6

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

N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 25172061) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID25172061
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESC=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIInChI=1S/C18H17N5O4S/c1-4-14-7-8-22-17(9-14)15(12-20-22)11-19-21(3)28(26,27)18-10-16(23(24)25)6-5-13(18)2/h4-12H,1H2,2-3H3/b19-11+
InChIKeyHEVUMXVYZQAWFQ-YBFXNURJSA-N
XLogP2.85
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 25172061) is N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is C=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1.
What is the InChIKey of N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is HEVUMXVYZQAWFQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-4-14-7-8-22-17(9-14)15(12-20-22)11-19-21(3)28(26,27)18-10-16(23(24)25)6-5-13(18)2/h4-12H,1H2,2-3H3/b19-11+.
What are the key properties of N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 399.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25172061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).