2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

C18H16BrFN2O2S — CID 166200233

IUPAC2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1c(Br)cccc1S(=O)(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C18H16BrFN2O2S/c19-17-7-2-8-18(16(17)12-21)25(23,24)22-9-3-6-15(22)11-13-4-1-5-14(20)10-13/h1-2,4-5,7-8,10,15H,3,6,9,11H2
InChIKeyFQIILTODZVFQQV-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.86
Rot. Bonds4

About 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 166200233) has the molecular formula C18H16BrFN2O2S and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID166200233
Molecular FormulaC18H16BrFN2O2S
Molecular Weight423.31 g/mol
Exact Mass422.01
IUPAC Name2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1c(Br)cccc1S(=O)(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C18H16BrFN2O2S/c19-17-7-2-8-18(16(17)12-21)25(23,24)22-9-3-6-15(22)11-13-4-1-5-14(20)10-13/h1-2,4-5,7-8,10,15H,3,6,9,11H2
InChIKeyFQIILTODZVFQQV-UHFFFAOYSA-N
XLogP3.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 136581741
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1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
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CID 110607825
2-benzyl-1-(3-chlorophenyl)sulfonylpyrrolidine
CID 24627301
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-(2-bromophenyl)sulfonyl-2-(chloromethyl)piperidine
CID 63396570
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724
2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 80674099
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 166200233) is 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1c(Br)cccc1S(=O)(=O)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is FQIILTODZVFQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2S/c19-17-7-2-8-18(16(17)12-21)25(23,24)22-9-3-6-15(22)11-13-4-1-5-14(20)10-13/h1-2,4-5,7-8,10,15H,3,6,9,11H2.
What are the key properties of 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 423.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 166200233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).