2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide

C20H16BrN5O2S — CID 88879803

IUPAC2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
SMILESCN(/N=C/c1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrN5O2S/c1-25(29(27,28)19-7-3-2-6-18(19)21)24-13-17-12-23-20-9-8-16(14-26(17)20)15-5-4-10-22-11-15/h2-14H,1H3/b24-13+
InChIKeyXXCYJBJDEDUECR-ZMOGYAJESA-N
MW470.35 g/mol
LogP3.81
Rot. Bonds5

About 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide

2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 88879803) has the molecular formula C20H16BrN5O2S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
PubChem CID88879803
Molecular FormulaC20H16BrN5O2S
Molecular Weight470.35 g/mol
Exact Mass469.02
IUPAC Name2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
SMILESCN(/N=C/c1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrN5O2S/c1-25(29(27,28)19-7-3-2-6-18(19)21)24-13-17-12-23-20-9-8-16(14-26(17)20)15-5-4-10-22-11-15/h2-14H,1H3/b24-13+
InChIKeyXXCYJBJDEDUECR-ZMOGYAJESA-N
XLogP3.81
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide (CID 88879803) is 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide is CN(/N=C/c1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is XXCYJBJDEDUECR-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H16BrN5O2S/c1-25(29(27,28)19-7-3-2-6-18(19)21)24-13-17-12-23-20-9-8-16(14-26(17)20)15-5-4-10-22-11-15/h2-14H,1H3/b24-13+.
What are the key properties of 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 470.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 88879803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).