2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile

C23H19Cl2N3O3S — CID 3764651

IUPAC2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C23H19Cl2N3O3S/c24-20-5-3-7-23(19(20)16-26)31-17-8-10-18(11-9-17)32(29,30)28-14-12-27(13-15-28)22-6-2-1-4-21(22)25/h1-11H,12-15H2
InChIKeyMZMKJBYQRFHRDF-UHFFFAOYSA-N
MW488.40 g/mol
LogP5.17
Rot. Bonds5

About 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile

2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile (PubChem CID 3764651) has the molecular formula C23H19Cl2N3O3S and a molecular weight of 488.40 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
PubChem CID3764651
Molecular FormulaC23H19Cl2N3O3S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC Name2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C23H19Cl2N3O3S/c24-20-5-3-7-23(19(20)16-26)31-17-8-10-18(11-9-17)32(29,30)28-14-12-27(13-15-28)22-6-2-1-4-21(22)25/h1-11H,12-15H2
InChIKeyMZMKJBYQRFHRDF-UHFFFAOYSA-N
XLogP5.17
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 17473893
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
4-[4-(2-chlorophenoxy)phenyl]sulfonylmorpholine
CID 2940068
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide
CID 3716205
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 3706036

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile (CID 3764651) is 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile is N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile?
The InChIKey is MZMKJBYQRFHRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3S/c24-20-5-3-7-23(19(20)16-26)31-17-8-10-18(11-9-17)32(29,30)28-14-12-27(13-15-28)22-6-2-1-4-21(22)25/h1-11H,12-15H2.
What are the key properties of 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile?
2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile has a molecular weight of 488.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile is sourced from PubChem (CID 3764651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).