[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone

C13H16BrNO3S — CID 80667807

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(CBr)C2)cc1
InChIInChI=1S/C13H16BrNO3S/c1-19(17,18)12-4-2-11(3-5-12)13(16)15-7-6-10(8-14)9-15/h2-5,10H,6-9H2,1H3
InChIKeyKJXHTLUDZCZVJP-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.95
Rot. Bonds3

About [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 80667807) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID80667807
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(CBr)C2)cc1
InChIInChI=1S/C13H16BrNO3S/c1-19(17,18)12-4-2-11(3-5-12)13(16)15-7-6-10(8-14)9-15/h2-5,10H,6-9H2,1H3
InChIKeyKJXHTLUDZCZVJP-UHFFFAOYSA-N
XLogP1.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.95
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)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80669234
[4-(aminomethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone;hydrochloride
CID 119423969
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
[3-(bromomethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 80666702
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 47017711
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 80667807) is [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCC(CBr)C2)cc1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is KJXHTLUDZCZVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-19(17,18)12-4-2-11(3-5-12)13(16)15-7-6-10(8-14)9-15/h2-5,10H,6-9H2,1H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 346.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 80667807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).