2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline

C12H16BrFN2O3S — CID 102955323

IUPAC2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)C1
InChIInChI=1S/C12H16BrFN2O3S/c1-19-8-3-2-4-16(7-8)20(17,18)12-6-11(15)9(13)5-10(12)14/h5-6,8H,2-4,7,15H2,1H3
InChIKeyIIIUUYXIIJJTBF-UHFFFAOYSA-N
MW367.24 g/mol
LogP1.97
Rot. Bonds3

About 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline

2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline (PubChem CID 102955323) has the molecular formula C12H16BrFN2O3S and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
PubChem CID102955323
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC Name2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)C1
InChIInChI=1S/C12H16BrFN2O3S/c1-19-8-3-2-4-16(7-8)20(17,18)12-6-11(15)9(13)5-10(12)14/h5-6,8H,2-4,7,15H2,1H3
InChIKeyIIIUUYXIIJJTBF-UHFFFAOYSA-N
XLogP1.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 116530450
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
2-bromo-4-fluoro-5-piperidin-1-ylsulfonylaniline
CID 116529299
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
CID 116530384
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
3-(3-methoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 102955371
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 103530274
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline (CID 102955323) is 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline is COC1CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)C1.
What is the InChIKey of 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline?
The InChIKey is IIIUUYXIIJJTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-19-8-3-2-4-16(7-8)20(17,18)12-6-11(15)9(13)5-10(12)14/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline?
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline has a molecular weight of 367.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 102955323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).