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

C12H17BrN2O3S — CID 43372850

IUPAC5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C12H17BrN2O3S/c1-18-10-4-6-15(7-5-10)19(16,17)12-3-2-9(13)8-11(12)14/h2-3,8,10H,4-7,14H2,1H3
InChIKeyBKSWATNRUPPZGY-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.83
Rot. Bonds3

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

5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline (PubChem CID 43372850) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
PubChem CID43372850
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C12H17BrN2O3S/c1-18-10-4-6-15(7-5-10)19(16,17)12-3-2-9(13)8-11(12)14/h2-3,8,10H,4-7,14H2,1H3
InChIKeyBKSWATNRUPPZGY-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

5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
CID 43256810
1-(2-amino-4-bromophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 63164439
5-methoxy-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 103530263
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758
4-bromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61220131
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61116799
1-(2-amino-4-bromophenyl)sulfonylazetidin-3-ol
CID 107212161
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
1-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 60986320
5-bromo-2-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43257108
5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline
CID 81184946

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline?
The IUPAC name of 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline (CID 43372850) is 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline is COC1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline?
The InChIKey is BKSWATNRUPPZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-18-10-4-6-15(7-5-10)19(16,17)12-3-2-9(13)8-11(12)14/h2-3,8,10H,4-7,14H2,1H3.
What are the key properties of 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline?
5-bromo-2-(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 5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 43372850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).