4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile

C21H21ClFN3O3S — CID 46490177

IUPAC4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H21ClFN3O3S/c22-19-2-1-3-20(23)18(19)13-25-8-10-26(11-9-25)21(27)15-30(28,29)14-17-6-4-16(12-24)5-7-17/h1-7H,8-11,13-15H2
InChIKeyICTKBURKOYKNAJ-UHFFFAOYSA-N
MW449.94 g/mol
LogP2.61
Rot. Bonds6

About 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile

4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile (PubChem CID 46490177) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile
PubChem CID46490177
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Name4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H21ClFN3O3S/c22-19-2-1-3-20(23)18(19)13-25-8-10-26(11-9-25)21(27)15-30(28,29)14-17-6-4-16(12-24)5-7-17/h1-7H,8-11,13-15H2
InChIKeyICTKBURKOYKNAJ-UHFFFAOYSA-N
XLogP2.61
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 48672601
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 18208594
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277949
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
2-[(4-chlorophenyl)methylsulfonyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17225044

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile (CID 46490177) is 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile?
The InChIKey is ICTKBURKOYKNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c22-19-2-1-3-20(23)18(19)13-25-8-10-26(11-9-25)21(27)15-30(28,29)14-17-6-4-16(12-24)5-7-17/h1-7H,8-11,13-15H2.
What are the key properties of 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile?
4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile has a molecular weight of 449.94 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 46490177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).