1-[bromo(phenyl)methyl]sulfonylpiperidine

C12H16BrNO2S — CID 69157308

IUPAC1-[bromo(phenyl)methyl]sulfonylpiperidine
SMILESO=S(=O)(C(Br)c1ccccc1)N1CCCCC1
InChIInChI=1S/C12H16BrNO2S/c13-12(11-7-3-1-4-8-11)17(15,16)14-9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyPQMSMQMXWZNPHQ-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.90
Rot. Bonds3

About 1-[bromo(phenyl)methyl]sulfonylpiperidine

1-[bromo(phenyl)methyl]sulfonylpiperidine (PubChem CID 69157308) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-[bromo(phenyl)methyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[bromo(phenyl)methyl]sulfonylpiperidine
PubChem CID69157308
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-[bromo(phenyl)methyl]sulfonylpiperidine
SMILESO=S(=O)(C(Br)c1ccccc1)N1CCCCC1
InChIInChI=1S/C12H16BrNO2S/c13-12(11-7-3-1-4-8-11)17(15,16)14-9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyPQMSMQMXWZNPHQ-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-cyclohexyl(phenyl)methyl]sulfonylpiperidine
CID 92524259
N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide
CID 114296872
N-benzyl-2-bromo-2-pyrrolidin-1-ylsulfonylethanamine
CID 15914543
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid
CID 146128266
N-(2-hydroxy-1-phenylethyl)azepane-1-sulfonamide
CID 63183108
1,3-bis(benzenesulfonyl)-1,3-diazocane
CID 13382390
(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol
CID 31690686
N-(2-amino-1-phenylethyl)pyrrolidine-1-sulfonamide
CID 61124934
N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide
CID 97239368
1-(dichloromethylsulfonyl)-4-phenylpiperazine
CID 10470565
1-(difluoromethylsulfonyl)azepane
CID 58435955
2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid
CID 62883151

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(phenyl)methyl]sulfonylpiperidine?
The IUPAC name of 1-[bromo(phenyl)methyl]sulfonylpiperidine (CID 69157308) is 1-[bromo(phenyl)methyl]sulfonylpiperidine.
What is the SMILES notation for 1-[bromo(phenyl)methyl]sulfonylpiperidine?
The canonical SMILES for 1-[bromo(phenyl)methyl]sulfonylpiperidine is O=S(=O)(C(Br)c1ccccc1)N1CCCCC1.
What is the InChIKey of 1-[bromo(phenyl)methyl]sulfonylpiperidine?
The InChIKey is PQMSMQMXWZNPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-12(11-7-3-1-4-8-11)17(15,16)14-9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2.
What are the key properties of 1-[bromo(phenyl)methyl]sulfonylpiperidine?
1-[bromo(phenyl)methyl]sulfonylpiperidine has a molecular weight of 318.24 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(phenyl)methyl]sulfonylpiperidine is sourced from PubChem (CID 69157308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).