N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide

C16H14BrN5O4S — CID 25023747

IUPACN-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnc2ccc(Br)cn12
InChIInChI=1S/C16H14BrN5O4S/c1-10-3-5-13(22(23)24)7-15(10)27(25,26)20-19-11(2)14-8-18-16-6-4-12(17)9-21(14)16/h3-9,20H,1-2H3/b19-11+
InChIKeyDQSIBNADZDTJLK-YBFXNURJSA-N
MW452.29 g/mol
LogP3.02
Rot. Bonds5

About N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide

N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 25023747) has the molecular formula C16H14BrN5O4S and a molecular weight of 452.29 g/mol. Its IUPAC name is N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID25023747
Molecular FormulaC16H14BrN5O4S
Molecular Weight452.29 g/mol
Exact Mass450.99
IUPAC NameN-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnc2ccc(Br)cn12
InChIInChI=1S/C16H14BrN5O4S/c1-10-3-5-13(22(23)24)7-15(10)27(25,26)20-19-11(2)14-8-18-16-6-4-12(17)9-21(14)16/h3-9,20H,1-2H3/b19-11+
InChIKeyDQSIBNADZDTJLK-YBFXNURJSA-N
XLogP3.02
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
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)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide (CID 25023747) is N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide is C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnc2ccc(Br)cn12.
What is the InChIKey of N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is DQSIBNADZDTJLK-YBFXNURJSA-N. The full InChI is InChI=1S/C16H14BrN5O4S/c1-10-3-5-13(22(23)24)7-15(10)27(25,26)20-19-11(2)14-8-18-16-6-4-12(17)9-21(14)16/h3-9,20H,1-2H3/b19-11+.
What are the key properties of N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 452.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25023747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).