1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide

C13H11Br2F3N2O2S — CID 21495109

IUPAC1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide
SMILESNc1cccc[n+]1CS(=O)(=O)c1ccc(C(F)(F)F)cc1Br.[Br-]
InChIInChI=1S/C13H10BrF3N2O2S.BrH/c14-10-7-9(13(15,16)17)4-5-11(10)22(20,21)8-19-6-2-1-3-12(19)18;/h1-7,18H,8H2;1H
InChIKeyKZDGISGIXBQGOD-UHFFFAOYSA-N
MW476.11 g/mol
LogP-0.23
Rot. Bonds3

About 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide

1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide (PubChem CID 21495109) has the molecular formula C13H11Br2F3N2O2S and a molecular weight of 476.11 g/mol. Its IUPAC name is 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide.

Molecular Properties

Compound Name1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide
PubChem CID21495109
Molecular FormulaC13H11Br2F3N2O2S
Molecular Weight476.11 g/mol
Exact Mass473.89
IUPAC Name1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide
SMILESNc1cccc[n+]1CS(=O)(=O)c1ccc(C(F)(F)F)cc1Br.[Br-]
InChIInChI=1S/C13H10BrF3N2O2S.BrH/c14-10-7-9(13(15,16)17)4-5-11(10)22(20,21)8-19-6-2-1-3-12(19)18;/h1-7,18H,8H2;1H
InChIKeyKZDGISGIXBQGOD-UHFFFAOYSA-N
XLogP-0.23
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide?
The IUPAC name of 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide (CID 21495109) is 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide.
What is the SMILES notation for 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide?
The canonical SMILES for 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide is Nc1cccc[n+]1CS(=O)(=O)c1ccc(C(F)(F)F)cc1Br.[Br-].
What is the InChIKey of 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide?
The InChIKey is KZDGISGIXBQGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2S.BrH/c14-10-7-9(13(15,16)17)4-5-11(10)22(20,21)8-19-6-2-1-3-12(19)18;/h1-7,18H,8H2;1H.
What are the key properties of 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide?
1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide has a molecular weight of 476.11 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide is sourced from PubChem (CID 21495109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).