4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C18H17ClFN3O2S — CID 51178795

IUPAC4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C18H17ClFN3O2S/c19-17-2-1-3-18(20)16(17)13-22-8-10-23(11-9-22)26(24,25)15-6-4-14(12-21)5-7-15/h1-7H,8-11,13H2
InChIKeyBNTMRYFZFCKUSJ-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.86
Rot. Bonds4

About 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 51178795) has the molecular formula C18H17ClFN3O2S and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID51178795
Molecular FormulaC18H17ClFN3O2S
Molecular Weight393.87 g/mol
Exact Mass393.07
IUPAC Name4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C18H17ClFN3O2S/c19-17-2-1-3-18(20)16(17)13-22-8-10-23(11-9-22)26(24,25)15-6-4-14(12-21)5-7-15/h1-7H,8-11,13H2
InChIKeyBNTMRYFZFCKUSJ-UHFFFAOYSA-N
XLogP2.86
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 46490177
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56587283
1-(benzenesulfonyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 8743546
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
1-[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 55435701
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
CID 55565525
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 8748784

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 51178795) is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is BNTMRYFZFCKUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S/c19-17-2-1-3-18(20)16(17)13-22-8-10-23(11-9-22)26(24,25)15-6-4-14(12-21)5-7-15/h1-7H,8-11,13H2.
What are the key properties of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 393.87 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 51178795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).