[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

C20H20Cl2N2O4S — CID 55570724

IUPAC[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20Cl2N2O4S/c1-2-13-28-16-5-3-15(4-6-16)20(25)23-9-11-24(12-10-23)29(26,27)17-7-8-18(21)19(22)14-17/h2-8,14H,1,9-13H2
InChIKeyKEGDTDVPLIASPX-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.70
Rot. Bonds6

About [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (PubChem CID 55570724) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
PubChem CID55570724
Molecular FormulaC20H20Cl2N2O4S
Molecular Weight455.36 g/mol
Exact Mass454.05
IUPAC Name[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20Cl2N2O4S/c1-2-13-28-16-5-3-15(4-6-16)20(25)23-9-11-24(12-10-23)29(26,27)17-7-8-18(21)19(22)14-17/h2-8,14H,1,9-13H2
InChIKeyKEGDTDVPLIASPX-UHFFFAOYSA-N
XLogP3.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 43059571
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403081
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 32741288
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55445592
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (CID 55570724) is [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is KEGDTDVPLIASPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c1-2-13-28-16-5-3-15(4-6-16)20(25)23-9-11-24(12-10-23)29(26,27)17-7-8-18(21)19(22)14-17/h2-8,14H,1,9-13H2.
What are the key properties of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 455.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 55570724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).