N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

C17H14N6O4S — CID 18766055

IUPACN-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12
InChIInChI=1S/C17H14N6O4S/c1-12-3-5-14(23(24)25)7-16(12)28(26,27)21(2)20-10-15-9-19-17-6-4-13(8-18)11-22(15)17/h3-7,9-11H,1-2H3/b20-10+
InChIKeyZBRKDJSKLPGQOT-KEBDBYFISA-N
MW398.40 g/mol
LogP2.08
Rot. Bonds5

About N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 18766055) has the molecular formula C17H14N6O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID18766055
Molecular FormulaC17H14N6O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC NameN-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12
InChIInChI=1S/C17H14N6O4S/c1-12-3-5-14(23(24)25)7-16(12)28(26,27)21(2)20-10-15-9-19-17-6-4-13(8-18)11-22(15)17/h3-7,9-11H,1-2H3/b20-10+
InChIKeyZBRKDJSKLPGQOT-KEBDBYFISA-N
XLogP2.08
TPSA133.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.08
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 N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 18766055) is N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12.
What is the InChIKey of N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is ZBRKDJSKLPGQOT-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14N6O4S/c1-12-3-5-14(23(24)25)7-16(12)28(26,27)21(2)20-10-15-9-19-17-6-4-13(8-18)11-22(15)17/h3-7,9-11H,1-2H3/b20-10+.
What are the key properties of N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 398.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 18766055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).