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

C19H17Cl2N3O4S — CID 26869331

IUPAC4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H17Cl2N3O4S/c20-17-6-5-16(11-18(17)21)29(26,27)24-9-7-23(8-10-24)19(25)13-28-15-3-1-14(12-22)2-4-15/h1-6,11H,7-10,13H2
InChIKeyHPKRTKZJFCVTCB-UHFFFAOYSA-N
MW454.34 g/mol
LogP2.78
Rot. Bonds5

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

4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 26869331) has the molecular formula C19H17Cl2N3O4S and a molecular weight of 454.34 g/mol. Its IUPAC name is 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID26869331
Molecular FormulaC19H17Cl2N3O4S
Molecular Weight454.34 g/mol
Exact Mass453.03
IUPAC Name4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H17Cl2N3O4S/c20-17-6-5-16(11-18(17)21)29(26,27)24-9-7-23(8-10-24)19(25)13-28-15-3-1-14(12-22)2-4-15/h1-6,11H,7-10,13H2
InChIKeyHPKRTKZJFCVTCB-UHFFFAOYSA-N
XLogP2.78
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 52.78
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]benzamide
CID 55403081
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55401704
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46488193
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 26869331) is 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is HPKRTKZJFCVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4S/c20-17-6-5-16(11-18(17)21)29(26,27)24-9-7-23(8-10-24)19(25)13-28-15-3-1-14(12-22)2-4-15/h1-6,11H,7-10,13H2.
What are the key properties of 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 454.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 26869331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).