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

C19H18Cl2N2O3S — CID 91178970

IUPAC3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
SMILESO=C(Cl)C=Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H18Cl2N2O3S/c20-17-6-1-2-7-18(17)22-10-12-23(13-11-22)27(25,26)16-5-3-4-15(14-16)8-9-19(21)24/h1-9,14H,10-13H2
InChIKeyMLQYEZWOPZUFTP-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.63
Rot. Bonds5

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

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride (PubChem CID 91178970) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
PubChem CID91178970
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
SMILESO=C(Cl)C=Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H18Cl2N2O3S/c20-17-6-1-2-7-18(17)22-10-12-23(13-11-22)27(25,26)16-5-3-4-15(14-16)8-9-19(21)24/h1-9,14H,10-13H2
InChIKeyMLQYEZWOPZUFTP-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91169398
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
CID 58509582
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
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
3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
CID 76907292
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
The IUPAC name of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride (CID 91178970) is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride.
What is the SMILES notation for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
The canonical SMILES for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride is O=C(Cl)C=Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
The InChIKey is MLQYEZWOPZUFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c20-17-6-1-2-7-18(17)22-10-12-23(13-11-22)27(25,26)16-5-3-4-15(14-16)8-9-19(21)24/h1-9,14H,10-13H2.
What are the key properties of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride?
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride has a molecular weight of 425.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91178970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).