2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide

C21H15BrF3N5O2S — CID 52939481

IUPAC2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(/N=C/c1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C21H15BrF3N5O2S/c1-29(33(31,32)19-9-16(21(23,24)25)5-6-18(19)22)28-12-17-11-27-20-7-4-15(13-30(17)20)14-3-2-8-26-10-14/h2-13H,1H3/b28-12+
InChIKeySIALGKOZDBUITL-KVSWJAHQSA-N
MW538.35 g/mol
LogP4.83
Rot. Bonds5

About 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide

2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 52939481) has the molecular formula C21H15BrF3N5O2S and a molecular weight of 538.35 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID52939481
Molecular FormulaC21H15BrF3N5O2S
Molecular Weight538.35 g/mol
Exact Mass537.01
IUPAC Name2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(/N=C/c1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C21H15BrF3N5O2S/c1-29(33(31,32)19-9-16(21(23,24)25)5-6-18(19)22)28-12-17-11-27-20-7-4-15(13-30(17)20)14-3-2-8-26-10-14/h2-13H,1H3/b28-12+
InChIKeySIALGKOZDBUITL-KVSWJAHQSA-N
XLogP4.83
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 54.83
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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Related Compounds

6-Methyl-2-[4-(piperidin-1-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
CID 2909198
3-(imidazo[1,2-a]pyridin-2-yl)-N,N-dimethylbenzenesulfonamide
CID 664793
N-(5-(Imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936737
N-(5-(3-Cyanoimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-2,4-difluorobenzenesulfonamide
CID 52937064
N,N-dimethyl-3-(6-methylimidazo[1,2-a]pyridin-2-yl)benzenesulfonamide
CID 664854
7-Methyl-2-[3-(piperidin-1-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
CID 4558691
N-(5-(3-Phenylimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936960
8-Methyl-2-(4-(piperidin-1-ylsulfonyl)phenyl)imidazo[1,2-a]pyridine
CID 1156028
N-[5-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 46913313
N-[5-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 46913314
N-(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 57377519
N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 57378286

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]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide (CID 52939481) is 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide is CN(/N=C/c1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SIALGKOZDBUITL-KVSWJAHQSA-N. The full InChI is InChI=1S/C21H15BrF3N5O2S/c1-29(33(31,32)19-9-16(21(23,24)25)5-6-18(19)22)28-12-17-11-27-20-7-4-15(13-30(17)20)14-3-2-8-26-10-14/h2-13H,1H3/b28-12+.
What are the key properties of 2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 538.35 g/mol, XLogP of 4.83, 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]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 52939481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).