4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile

C19H17Cl2N3O3S — CID 24945635

IUPAC4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H17Cl2N3O3S/c20-16-10-17(21)12-18(11-16)28(26,27)24-7-5-23(6-8-24)19(25)9-14-1-3-15(13-22)4-2-14/h1-4,10-12H,5-9H2
InChIKeyJKPZBEPEWQIJPK-UHFFFAOYSA-N
MW438.34 g/mol
LogP2.94
Rot. Bonds4

About 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile

4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 24945635) has the molecular formula C19H17Cl2N3O3S and a molecular weight of 438.34 g/mol. Its IUPAC name is 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID24945635
Molecular FormulaC19H17Cl2N3O3S
Molecular Weight438.34 g/mol
Exact Mass437.04
IUPAC Name4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H17Cl2N3O3S/c20-16-10-17(21)12-18(11-16)28(26,27)24-7-5-23(6-8-24)19(25)9-14-1-3-15(13-22)4-2-14/h1-4,10-12H,5-9H2
InChIKeyJKPZBEPEWQIJPK-UHFFFAOYSA-N
XLogP2.94
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclohexyl(4-(3,5-dichlorophenylsulfonyl)piperazin-1-yl)methanone
CID 24944972
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24945479
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-phenylpropan-1-one
CID 24945480
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-3-(4-(trifluoromethyl)phenyl)propan-1-one
CID 24945636
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 3684814
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)propan-1-one
CID 24945315
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-phenylethanone
CID 24945317
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 24945559
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(2-(trifluoromethyl)phenyl)ethanone
CID 24945637
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone
CID 24945796
1-[4-(Benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 25162686
2-(2-Chloro-6-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7958555

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile (CID 24945635) is 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is JKPZBEPEWQIJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S/c20-16-10-17(21)12-18(11-16)28(26,27)24-7-5-23(6-8-24)19(25)9-14-1-3-15(13-22)4-2-14/h1-4,10-12H,5-9H2.
What are the key properties of 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 438.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 24945635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).