3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile

C17H14BrF2N3O2S — CID 133407955

IUPAC3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c(Br)c1
InChIInChI=1S/C17H14BrF2N3O2S/c18-14-9-12(11-21)1-4-16(14)22-5-7-23(8-6-22)26(24,25)17-10-13(19)2-3-15(17)20/h1-4,9-10H,5-8H2
InChIKeyUFHARBKWYQWKLC-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.11
Rot. Bonds3

About 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile

3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 133407955) has the molecular formula C17H14BrF2N3O2S and a molecular weight of 442.29 g/mol. Its IUPAC name is 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID133407955
Molecular FormulaC17H14BrF2N3O2S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c(Br)c1
InChIInChI=1S/C17H14BrF2N3O2S/c18-14-9-12(11-21)1-4-16(14)22-5-7-23(8-6-22)26(24,25)17-10-13(19)2-3-15(17)20/h1-4,9-10H,5-8H2
InChIKeyUFHARBKWYQWKLC-UHFFFAOYSA-N
XLogP3.11
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8797022
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylquinoline
CID 133467536
1-(5-bromo-3-methyl-2-pyridinyl)-4-(2,5-difluorophenyl)sulfonylpiperazine
CID 133373089
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8797199
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 38257109
5-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 126797435

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 133407955) is 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is UFHARBKWYQWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N3O2S/c18-14-9-12(11-21)1-4-16(14)22-5-7-23(8-6-22)26(24,25)17-10-13(19)2-3-15(17)20/h1-4,9-10H,5-8H2.
What are the key properties of 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile?
3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 442.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 133407955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).