methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate

C20H21ClN2O4S — CID 67010293

IUPACmethyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C20H21ClN2O4S/c1-27-20(24)9-8-16-4-2-7-19(14-16)28(25,26)23-12-10-22(11-13-23)18-6-3-5-17(21)15-18/h2-9,14-15H,10-13H2,1H3
InChIKeyOUOQASJQWCNORS-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.04
Rot. Bonds5

About methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate

methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate (PubChem CID 67010293) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
PubChem CID67010293
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Namemethyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C20H21ClN2O4S/c1-27-20(24)9-8-16-4-2-7-19(14-16)28(25,26)23-12-10-22(11-13-23)18-6-3-5-17(21)15-18/h2-9,14-15H,10-13H2,1H3
InChIKeyOUOQASJQWCNORS-UHFFFAOYSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate
CID 79889359
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
methyl (E)-4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851909
3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91169398
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate (CID 67010293) is methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate is COC(=O)C=Cc1cccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate?
The InChIKey is OUOQASJQWCNORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-27-20(24)9-8-16-4-2-7-19(14-16)28(25,26)23-12-10-22(11-13-23)18-6-3-5-17(21)15-18/h2-9,14-15H,10-13H2,1H3.
What are the key properties of methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate?
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate has a molecular weight of 420.92 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate is sourced from PubChem (CID 67010293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).