2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

C20H19ClFN3O4S — CID 55401704

IUPAC2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H19ClFN3O4S/c21-18-13-17(5-6-19(18)22)30(27,28)25-11-9-24(10-12-25)20(26)14-29-16-3-1-15(2-4-16)7-8-23/h1-6,13H,7,9-12,14H2
InChIKeyTVHMEMNFHKDWAK-UHFFFAOYSA-N
MW451.91 g/mol
LogP2.46
Rot. Bonds6

About 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (PubChem CID 55401704) has the molecular formula C20H19ClFN3O4S and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
PubChem CID55401704
Molecular FormulaC20H19ClFN3O4S
Molecular Weight451.91 g/mol
Exact Mass451.08
IUPAC Name2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H19ClFN3O4S/c21-18-13-17(5-6-19(18)22)30(27,28)25-11-9-24(10-12-25)20(26)14-29-16-3-1-15(2-4-16)7-8-23/h1-6,13H,7,9-12,14H2
InChIKeyTVHMEMNFHKDWAK-UHFFFAOYSA-N
XLogP2.46
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55467794
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26869331
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403081
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46488193
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (CID 55401704) is 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is N#CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The InChIKey is TVHMEMNFHKDWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4S/c21-18-13-17(5-6-19(18)22)30(27,28)25-11-9-24(10-12-25)20(26)14-29-16-3-1-15(2-4-16)7-8-23/h1-6,13H,7,9-12,14H2.
What are the key properties of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile has a molecular weight of 451.91 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is sourced from PubChem (CID 55401704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).