(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C20H22N2O4S — CID 2634551

IUPAC(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O4S/c1-26-18-7-5-6-17(16-18)10-11-20(23)21-12-14-22(15-13-21)27(24,25)19-8-3-2-4-9-19/h2-11,16H,12-15H2,1H3/b11-10+
InChIKeyQGNKCTSJFHPZSS-ZHACJKMWSA-N
MW386.47 g/mol
LogP2.24
Rot. Bonds5

About (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 2634551) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID2634551
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O4S/c1-26-18-7-5-6-17(16-18)10-11-20(23)21-12-14-22(15-13-21)27(24,25)19-8-3-2-4-9-19/h2-11,16H,12-15H2,1H3/b11-10+
InChIKeyQGNKCTSJFHPZSS-ZHACJKMWSA-N
XLogP2.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.24
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

Cyclohexyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1078633
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
2-Chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 169423098
4-methoxy-N-[2-(4-morpholinyl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 1092325
2-Methoxy-5,N-dimethyl-N-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-benzenesulfonamide
CID 1095811
1-{3-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]acryloyl}-4-methylpiperazine
CID 1191208
4-methoxy-N,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1243945
3-(3,4-Dimethoxyphenyl)-1-[4-(2-phenylethenesulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 2446477
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6215456
ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 6218127
1-(3-Fluoro-4-methoxy-benzenesulfonyl)-4-((E)-3-phenyl-allyl)-piperazine
CID 6501571

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 2634551) is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QGNKCTSJFHPZSS-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-26-18-7-5-6-17(16-18)10-11-20(23)21-12-14-22(15-13-21)27(24,25)19-8-3-2-4-9-19/h2-11,16H,12-15H2,1H3/b11-10+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 386.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2634551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).