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

C12H17BrN2O2S — CID 43256810

IUPAC5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-9-4-6-15(7-5-9)18(16,17)12-3-2-10(13)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3
InChIKeyKRDZERLDITWQDG-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.45
Rot. Bonds2

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

5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 43256810) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
PubChem CID43256810
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-9-4-6-15(7-5-9)18(16,17)12-3-2-10(13)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3
InChIKeyKRDZERLDITWQDG-UHFFFAOYSA-N
XLogP2.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 43372850
1-(2-amino-4-bromophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 63164439
5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline
CID 55248434
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61116799
5-bromo-2-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43257108
1-(2-amino-4-bromophenyl)sulfonylazetidin-3-ol
CID 107212161
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
1-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 60986320
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-4-amine
CID 120705873
4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline
CID 54888558
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromoaniline
CID 63150919

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline (CID 43256810) is 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline is CC1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is KRDZERLDITWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-9-4-6-15(7-5-9)18(16,17)12-3-2-10(13)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline?
5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 333.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 43256810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).