(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one

C16H22N2O3S — CID 51305566

IUPAC(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1
InChIInChI=1S/C16H22N2O3S/c1-13-4-5-15(14(2)12-13)6-7-16(19)17-8-10-18(11-9-17)22(3,20)21/h4-7,12H,8-11H2,1-3H3/b7-6+
InChIKeyIYFGPTOCDNOICS-VOTSOKGWSA-N
MW322.43 g/mol
LogP1.42
Rot. Bonds3

About (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 51305566) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID51305566
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1
InChIInChI=1S/C16H22N2O3S/c1-13-4-5-15(14(2)12-13)6-7-16(19)17-8-10-18(11-9-17)22(3,20)21/h4-7,12H,8-11H2,1-3H3/b7-6+
InChIKeyIYFGPTOCDNOICS-VOTSOKGWSA-N
XLogP1.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 51305566) is (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is IYFGPTOCDNOICS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-13-4-5-15(14(2)12-13)6-7-16(19)17-8-10-18(11-9-17)22(3,20)21/h4-7,12H,8-11H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 51305566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).