2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

C20H17Cl2N3O3S — CID 78772731

IUPAC2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H17Cl2N3O3S/c21-17-6-3-5-15(20(17)22)8-9-19(26)24-10-12-25(13-11-24)29(27,28)18-7-2-1-4-16(18)14-23/h1-9H,10-13H2
InChIKeyGUKOJCYGRGXWQO-UHFFFAOYSA-N
MW450.35 g/mol
LogP3.41
Rot. Bonds4

About 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 78772731) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID78772731
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H17Cl2N3O3S/c21-17-6-3-5-15(20(17)22)8-9-19(26)24-10-12-25(13-11-24)29(27,28)18-7-2-1-4-16(18)14-23/h1-9H,10-13H2
InChIKeyGUKOJCYGRGXWQO-UHFFFAOYSA-N
XLogP3.41
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 6215093
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26783233
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46587183
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 16546937

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 78772731) is 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C=Cc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is GUKOJCYGRGXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c21-17-6-3-5-15(20(17)22)8-9-19(26)24-10-12-25(13-11-24)29(27,28)18-7-2-1-4-16(18)14-23/h1-9H,10-13H2.
What are the key properties of 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 450.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 78772731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).