[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

C14H18BrNO3S — CID 80661180

IUPAC[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCCC(CBr)C2)c1
InChIInChI=1S/C14H18BrNO3S/c1-20(18,19)13-6-2-5-12(8-13)14(17)16-7-3-4-11(9-15)10-16/h2,5-6,8,11H,3-4,7,9-10H2,1H3
InChIKeyREEUWPVCVOODDQ-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.34
Rot. Bonds3

About [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 80661180) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID80661180
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCCC(CBr)C2)c1
InChIInChI=1S/C14H18BrNO3S/c1-20(18,19)13-6-2-5-12(8-13)14(17)16-7-3-4-11(9-15)10-16/h2,5-6,8,11H,3-4,7,9-10H2,1H3
InChIKeyREEUWPVCVOODDQ-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.34
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-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114801186
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80669234
N-(cyclopropylmethyl)-3-(3-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 55655065
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
N,N-diethyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119396973

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 80661180) is [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CCCC(CBr)C2)c1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is REEUWPVCVOODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-20(18,19)13-6-2-5-12(8-13)14(17)16-7-3-4-11(9-15)10-16/h2,5-6,8,11H,3-4,7,9-10H2,1H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 360.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 80661180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).