3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile

C19H18ClN3O4S — CID 46488193

IUPAC3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H18ClN3O4S/c20-16-4-2-6-18(12-16)28(25,26)23-9-7-22(8-10-23)19(24)14-27-17-5-1-3-15(11-17)13-21/h1-6,11-12H,7-10,14H2
InChIKeyOGIBYPMFHOIBKR-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.12
Rot. Bonds5

About 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile

3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 46488193) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID46488193
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H18ClN3O4S/c20-16-4-2-6-18(12-16)28(25,26)23-9-7-22(8-10-23)19(24)14-27-17-5-1-3-15(11-17)13-21/h1-6,11-12H,7-10,14H2
InChIKeyOGIBYPMFHOIBKR-UHFFFAOYSA-N
XLogP2.12
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26869331
3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 9333265
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55401704
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55467794
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
CID 7642694
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 46488193) is 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is OGIBYPMFHOIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c20-16-4-2-6-18(12-16)28(25,26)23-9-7-22(8-10-23)19(24)14-27-17-5-1-3-15(11-17)13-21/h1-6,11-12H,7-10,14H2.
What are the key properties of 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 419.89 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 46488193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).