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

C17H15ClN6O4S — CID 45265886

IUPACN-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12.Cl
InChIInChI=1S/C17H14N6O4S.ClH/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;1H/b20-10+;
InChIKeyYUMIRMWUJOYLGX-XZISABOOSA-N
MW434.87 g/mol
LogP2.50
Rot. Bonds5

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

N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 45265886) has the molecular formula C17H15ClN6O4S and a molecular weight of 434.87 g/mol. Its IUPAC name is N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID45265886
Molecular FormulaC17H15ClN6O4S
Molecular Weight434.87 g/mol
Exact Mass434.06
IUPAC NameN-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12.Cl
InChIInChI=1S/C17H14N6O4S.ClH/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;1H/b20-10+;
InChIKeyYUMIRMWUJOYLGX-XZISABOOSA-N
XLogP2.50
TPSA133.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 52.50
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;hydrochloride?
The IUPAC name of N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (CID 45265886) is N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12.Cl.
What is the InChIKey of N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is YUMIRMWUJOYLGX-XZISABOOSA-N. The full InChI is InChI=1S/C17H14N6O4S.ClH/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;1H/b20-10+;.
What are the key properties of N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
N-[(E)-(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 434.87 g/mol, XLogP of 2.50, 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;hydrochloride is sourced from PubChem (CID 45265886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).