1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine

C17H18BrNO3S — CID 17486697

IUPAC1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc(C2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-22-15-8-4-13(5-9-15)17-3-2-12-19(17)23(20,21)16-10-6-14(18)7-11-16/h4-11,17H,2-3,12H2,1H3
InChIKeyWERQOQKSNJYOAR-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine

1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine (PubChem CID 17486697) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
PubChem CID17486697
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc(C2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-22-15-8-4-13(5-9-15)17-3-2-12-19(17)23(20,21)16-10-6-14(18)7-11-16/h4-11,17H,2-3,12H2,1H3
InChIKeyWERQOQKSNJYOAR-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 46799982
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2R)-2-(4-methoxyphenyl)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 94080813
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 30287737
(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 51967628
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine (CID 17486697) is 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine is COc1ccc(C2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
The InChIKey is WERQOQKSNJYOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-22-15-8-4-13(5-9-15)17-3-2-12-19(17)23(20,21)16-10-6-14(18)7-11-16/h4-11,17H,2-3,12H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine has a molecular weight of 396.31 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine is sourced from PubChem (CID 17486697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).