3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride

C21H20Cl2N2O3S — CID 91169398

IUPAC3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
SMILESC=C(Cl)c1ccc(N2CCN(S(=O)(=O)c3cccc(C=CC(=O)Cl)c3)CC2)cc1
InChIInChI=1S/C21H20Cl2N2O3S/c1-16(22)18-6-8-19(9-7-18)24-11-13-25(14-12-24)29(27,28)20-4-2-3-17(15-20)5-10-21(23)26/h2-10,15H,1,11-14H2
InChIKeyIIROFDXBCLQFFG-UHFFFAOYSA-N
MW451.38 g/mol
LogP4.19
Rot. Bonds6

About 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride

3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride (PubChem CID 91169398) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
PubChem CID91169398
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC Name3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
SMILESC=C(Cl)c1ccc(N2CCN(S(=O)(=O)c3cccc(C=CC(=O)Cl)c3)CC2)cc1
InChIInChI=1S/C21H20Cl2N2O3S/c1-16(22)18-6-8-19(9-7-18)24-11-13-25(14-12-24)29(27,28)20-4-2-3-17(15-20)5-10-21(23)26/h2-10,15H,1,11-14H2
InChIKeyIIROFDXBCLQFFG-UHFFFAOYSA-N
XLogP4.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
(E)-N-hydroxy-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 10127245
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907058
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
CID 76907292
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-hydroxybenzamide
CID 18413944
(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
CID 58509582
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
The IUPAC name of 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride (CID 91169398) is 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride.
What is the SMILES notation for 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
The canonical SMILES for 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride is C=C(Cl)c1ccc(N2CCN(S(=O)(=O)c3cccc(C=CC(=O)Cl)c3)CC2)cc1.
What is the InChIKey of 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
The InChIKey is IIROFDXBCLQFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c1-16(22)18-6-8-19(9-7-18)24-11-13-25(14-12-24)29(27,28)20-4-2-3-17(15-20)5-10-21(23)26/h2-10,15H,1,11-14H2.
What are the key properties of 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride has a molecular weight of 451.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91169398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).