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

C12H16BrFN2O3S — CID 116529643

IUPAC2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C12H16BrFN2O3S/c1-19-8-2-4-16(5-3-8)20(17,18)12-7-11(15)9(13)6-10(12)14/h6-8H,2-5,15H2,1H3
InChIKeyMEZIOWGMOMUXSO-UHFFFAOYSA-N
MW367.24 g/mol
LogP1.97
Rot. Bonds3

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

2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline (PubChem CID 116529643) has the molecular formula C12H16BrFN2O3S and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
PubChem CID116529643
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC Name2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C12H16BrFN2O3S/c1-19-8-2-4-16(5-3-8)20(17,18)12-7-11(15)9(13)6-10(12)14/h6-8H,2-5,15H2,1H3
InChIKeyMEZIOWGMOMUXSO-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-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
2-bromo-4-fluoro-5-piperidin-1-ylsulfonylaniline
CID 116529299
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
CID 116530384
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 43372850
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 116530450
2,4-difluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973249
2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407877
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 103530274

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline (CID 116529643) is 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline is COC1CCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1.
What is the InChIKey of 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
The InChIKey is MEZIOWGMOMUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-19-8-2-4-16(5-3-8)20(17,18)12-7-11(15)9(13)6-10(12)14/h6-8H,2-5,15H2,1H3.
What are the key properties of 2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
2-bromo-4-fluoro-5-(4-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-(4-methoxypiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 116529643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).