3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine

C17H18BrNO2S — CID 170051181

IUPAC3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine
SMILESCN1CCC(c2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H18BrNO2S/c1-19-12-11-17(13-19,14-7-9-15(18)10-8-14)22(20,21)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyYBTXZUHQLAZNHO-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.45
Rot. Bonds3

About 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine

3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine (PubChem CID 170051181) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine
PubChem CID170051181
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine
SMILESCN1CCC(c2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H18BrNO2S/c1-19-12-11-17(13-19,14-7-9-15(18)10-8-14)22(20,21)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyYBTXZUHQLAZNHO-UHFFFAOYSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-(Benzenesulfonyl)cyclobutyl]propyl]-3-phenylpyrrolidine
CID 11326570
2-Bromo-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (13)
CID 129012313
1-[4-[1-(Benzenesulfonyl)cyclobutyl]butyl]-3-phenylpyrrolidine
CID 44408816
1-[2-[1-(Benzenesulfonyl)cyclobutyl]ethyl]-3-phenylpyrrolidine
CID 44408820
1-{2-[(4-Bromobenzyl}sulfonyl]ethyl}pyrrolidine
CID 73053505
1-[2-[(4-Bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide
CID 73053506
4-(4-Bromophenylsulfonyl)-1-[2-(2,4-difluorophenyl)ethyl]-4-fluoropiperidine
CID 9804386
1-[3-[(4-Bromophenyl)methylsulfonyl]propyl]pyrrolidine
CID 76321250
1-[3-[(4-Bromophenyl)methylsulfonyl]propyl]-1-methylpyrrolidin-1-ium iodide
CID 76324868
2-(4-Bromophenyl)-3-(4-methylbenzenesulfonyl)-1,3-thiazolidine
CID 2858675
2-(4-Bromophenyl)-3-(4-ethylbenzenesulfonyl)-1,3-thiazolidine
CID 4114837
2-(4-Bromophenyl)-3-(m-tolylsulfonyl)thiazolidine
CID 4992774

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine?
The IUPAC name of 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine (CID 170051181) is 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine?
The canonical SMILES for 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine is CN1CCC(c2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine?
The InChIKey is YBTXZUHQLAZNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-19-12-11-17(13-19,14-7-9-15(18)10-8-14)22(20,21)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine?
3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine has a molecular weight of 380.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine is sourced from PubChem (CID 170051181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).