[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone

C15H20BrNO3S — CID 80669234

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCC(CCBr)C2)cc1
InChIInChI=1S/C15H20BrNO3S/c1-21(19,20)14-6-4-13(5-7-14)15(18)17-10-2-3-12(11-17)8-9-16/h4-7,12H,2-3,8-11H2,1H3
InChIKeyVWBONAMSJZNXMC-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.73
Rot. Bonds4

About [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone

[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 80669234) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID80669234
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCC(CCBr)C2)cc1
InChIInChI=1S/C15H20BrNO3S/c1-21(19,20)14-6-4-13(5-7-14)15(18)17-10-2-3-12(11-17)8-9-16/h4-7,12H,2-3,8-11H2,1H3
InChIKeyVWBONAMSJZNXMC-UHFFFAOYSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
4-(3-propylpiperidine-1-carbonyl)benzamide
CID 119163399
(4-fluorophenyl)-(3-propylpiperidin-1-yl)methanone
CID 23552315
[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80670170
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 80669234) is [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCCC(CCBr)C2)cc1.
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is VWBONAMSJZNXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-21(19,20)14-6-4-13(5-7-14)15(18)17-10-2-3-12(11-17)8-9-16/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 374.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 80669234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).