[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H10BrFN2O3S — CID 168677282

IUPAC[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1cccc(N2CC(CS(=O)(=O)F)CC2=O)c1Br
InChIInChI=1S/C12H10BrFN2O3S/c13-12-9(5-15)2-1-3-10(12)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2
InChIKeyOTDUPVNAFULPPV-UHFFFAOYSA-N
MW361.19 g/mol
LogP1.97
Rot. Bonds3

About [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677282) has the molecular formula C12H10BrFN2O3S and a molecular weight of 361.19 g/mol. Its IUPAC name is [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677282
Molecular FormulaC12H10BrFN2O3S
Molecular Weight361.19 g/mol
Exact Mass359.96
IUPAC Name[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1cccc(N2CC(CS(=O)(=O)F)CC2=O)c1Br
InChIInChI=1S/C12H10BrFN2O3S/c13-12-9(5-15)2-1-3-10(12)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2
InChIKeyOTDUPVNAFULPPV-UHFFFAOYSA-N
XLogP1.97
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677255
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676738
[1-(2-cyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676196
[1-(2-bromo-3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676722
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[1-(5-cyano-2-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676055
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
[1-(8-chloronaphthalen-1-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677454
[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677708

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677282) is [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is N#Cc1cccc(N2CC(CS(=O)(=O)F)CC2=O)c1Br.
What is the InChIKey of [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is OTDUPVNAFULPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3S/c13-12-9(5-15)2-1-3-10(12)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2.
What are the key properties of [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 361.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).