1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine

C16H14BrF2NO2S — CID 166947810

IUPAC1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(Br)cc1)c1c(F)cc(N2CCCC2)cc1F
InChIInChI=1S/C16H14BrF2NO2S/c17-11-3-5-13(6-4-11)23(21,22)16-14(18)9-12(10-15(16)19)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8H2
InChIKeyJFYKUTXEQJYOSX-UHFFFAOYSA-N
MW402.26 g/mol
LogP4.16
Rot. Bonds3

About 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine

1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine (PubChem CID 166947810) has the molecular formula C16H14BrF2NO2S and a molecular weight of 402.26 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine
PubChem CID166947810
Molecular FormulaC16H14BrF2NO2S
Molecular Weight402.26 g/mol
Exact Mass400.99
IUPAC Name1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(Br)cc1)c1c(F)cc(N2CCCC2)cc1F
InChIInChI=1S/C16H14BrF2NO2S/c17-11-3-5-13(6-4-11)23(21,22)16-14(18)9-12(10-15(16)19)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8H2
InChIKeyJFYKUTXEQJYOSX-UHFFFAOYSA-N
XLogP4.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine (CID 166947810) is 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine is O=S(=O)(c1ccc(Br)cc1)c1c(F)cc(N2CCCC2)cc1F.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine?
The InChIKey is JFYKUTXEQJYOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO2S/c17-11-3-5-13(6-4-11)23(21,22)16-14(18)9-12(10-15(16)19)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine?
1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine has a molecular weight of 402.26 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonyl-3,5-difluorophenyl]pyrrolidine is sourced from PubChem (CID 166947810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).