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

C12H17BrN2O3S — CID 115328758

IUPAC2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C12H17BrN2O3S/c1-18-9-4-6-15(7-5-9)19(16,17)10-2-3-11(13)12(14)8-10/h2-3,8-9H,4-7,14H2,1H3
InChIKeyUJVBMZPVAVCTDJ-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.83
Rot. Bonds3

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

2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline (PubChem CID 115328758) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
PubChem CID115328758
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C12H17BrN2O3S/c1-18-9-4-6-15(7-5-9)19(16,17)10-2-3-11(13)12(14)8-10/h2-3,8-9H,4-7,14H2,1H3
InChIKeyUJVBMZPVAVCTDJ-UHFFFAOYSA-N
XLogP1.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.83
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-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
4-(3-amino-4-bromophenyl)sulfonylpiperazine-1-sulfonamide
CID 115329028
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 43372850
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
1-[4-(4-methoxypiperidin-1-yl)sulfonylphenyl]ethanamine
CID 43373233
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
CID 107213789
1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylpiperidine
CID 7574290
4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
CID 103535330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline (CID 115328758) is 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline is COC1CCN(S(=O)(=O)c2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
The InChIKey is UJVBMZPVAVCTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-18-9-4-6-15(7-5-9)19(16,17)10-2-3-11(13)12(14)8-10/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline?
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline has a molecular weight of 349.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 115328758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).