2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C19H22BrNO2S — CID 102099481

IUPAC2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(C2CCC(CBr)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22BrNO2S/c1-14-3-7-16(8-4-14)19-12-9-17(13-20)21(19)24(22,23)18-10-5-15(2)6-11-18/h3-8,10-11,17,19H,9,12-13H2,1-2H3
InChIKeyTZOOOZFVXSFDOS-UHFFFAOYSA-N
MW408.36 g/mol
LogP4.59
Rot. Bonds4

About 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine

2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 102099481) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID102099481
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC Name2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(C2CCC(CBr)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22BrNO2S/c1-14-3-7-16(8-4-14)19-12-9-17(13-20)21(19)24(22,23)18-10-5-15(2)6-11-18/h3-8,10-11,17,19H,9,12-13H2,1-2H3
InChIKeyTZOOOZFVXSFDOS-UHFFFAOYSA-N
XLogP4.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.59
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

[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 10201316
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
1-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]pyrazole
CID 10224403
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
CID 22250490
2-[4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butyl]tetrazole
CID 10203835
4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanimidamide
CID 22250424
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]-5-methyl-1,3-dihydrotetrazole
CID 70019027

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 102099481) is 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(C2CCC(CBr)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is TZOOOZFVXSFDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2S/c1-14-3-7-16(8-4-14)19-12-9-17(13-20)21(19)24(22,23)18-10-5-15(2)6-11-18/h3-8,10-11,17,19H,9,12-13H2,1-2H3.
What are the key properties of 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 408.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102099481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).