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

C21H24N2O5S — CID 2469403

IUPAC(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC
InChIInChI=1S/C21H24N2O5S/c1-27-19-10-6-7-17(21(19)28-2)11-12-20(24)22-13-15-23(16-14-22)29(25,26)18-8-4-3-5-9-18/h3-12H,13-16H2,1-2H3/b12-11+
InChIKeyGYSMWMFETORAPA-VAWYXSNFSA-N
MW416.50 g/mol
LogP2.25
Rot. Bonds6

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

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 2469403) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID2469403
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC
InChIInChI=1S/C21H24N2O5S/c1-27-19-10-6-7-17(21(19)28-2)11-12-20(24)22-13-15-23(16-14-22)29(25,26)18-8-4-3-5-9-18/h3-12H,13-16H2,1-2H3/b12-11+
InChIKeyGYSMWMFETORAPA-VAWYXSNFSA-N
XLogP2.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 2469403) is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GYSMWMFETORAPA-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-19-10-6-7-17(21(19)28-2)11-12-20(24)22-13-15-23(16-14-22)29(25,26)18-8-4-3-5-9-18/h3-12H,13-16H2,1-2H3/b12-11+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 416.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2469403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).