2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate

C15H16BrFN2O4S — CID 155301121

IUPAC2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(CCOc2cc(Br)c[n+](N)c2F)c1
InChIInChI=1S/C15H16BrFN2O4S/c1-9-5-10(2)14(24(20,21)22)11(6-9)3-4-23-13-7-12(16)8-19(18)15(13)17/h5-8H,3-4,18H2,1-2H3
InChIKeyJQFACQSRPIKUFL-UHFFFAOYSA-N
MW419.27 g/mol
LogP1.73
Rot. Bonds5

About 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate

2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate (PubChem CID 155301121) has the molecular formula C15H16BrFN2O4S and a molecular weight of 419.27 g/mol. Its IUPAC name is 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate
PubChem CID155301121
Molecular FormulaC15H16BrFN2O4S
Molecular Weight419.27 g/mol
Exact Mass418.00
IUPAC Name2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(CCOc2cc(Br)c[n+](N)c2F)c1
InChIInChI=1S/C15H16BrFN2O4S/c1-9-5-10(2)14(24(20,21)22)11(6-9)3-4-23-13-7-12(16)8-19(18)15(13)17/h5-8H,3-4,18H2,1-2H3
InChIKeyJQFACQSRPIKUFL-UHFFFAOYSA-N
XLogP1.73
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 169278421
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
CID 22220694
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
O-[2-(2-fluoro-3,5-dimethylphenyl)ethyl]hydroxylamine
CID 117279513
N-[2-(2,4-difluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113102398
(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
CID 57320138
5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 154675263

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate?
The IUPAC name of 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate (CID 155301121) is 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate.
What is the SMILES notation for 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate?
The canonical SMILES for 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(CCOc2cc(Br)c[n+](N)c2F)c1.
What is the InChIKey of 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate?
The InChIKey is JQFACQSRPIKUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O4S/c1-9-5-10(2)14(24(20,21)22)11(6-9)3-4-23-13-7-12(16)8-19(18)15(13)17/h5-8H,3-4,18H2,1-2H3.
What are the key properties of 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate?
2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate has a molecular weight of 419.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-amino-5-bromo-2-fluoropyridin-1-ium-3-yl)oxyethyl]-4,6-dimethylbenzenesulfonate is sourced from PubChem (CID 155301121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).