(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

C22H26N2O4S — CID 6215456

IUPAC(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C22H26N2O4S/c1-17-8-9-18(2)21(16-17)29(26,27)24-14-12-23(13-15-24)22(25)11-10-19-6-4-5-7-20(19)28-3/h4-11,16H,12-15H2,1-3H3/b11-10+
InChIKeyVDQVHDQOYCRKNC-ZHACJKMWSA-N
MW414.53 g/mol
LogP2.86
Rot. Bonds5

About (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 6215456) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID6215456
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C22H26N2O4S/c1-17-8-9-18(2)21(16-17)29(26,27)24-14-12-23(13-15-24)22(25)11-10-19-6-4-5-7-20(19)28-3/h4-11,16H,12-15H2,1-3H3/b11-10+
InChIKeyVDQVHDQOYCRKNC-ZHACJKMWSA-N
XLogP2.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.86
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

1-Ethyl-4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazine
CID 701306
1-[(4-Methoxy-2,5-dimethylphenyl)sulfonyl]-4-methylpiperazine
CID 801474
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
ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 6218127
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
3-(2,5-Dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24978752
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2671117
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 26867544
(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71295910

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 6215456) is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VDQVHDQOYCRKNC-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-17-8-9-18(2)21(16-17)29(26,27)24-14-12-23(13-15-24)22(25)11-10-19-6-4-5-7-20(19)28-3/h4-11,16H,12-15H2,1-3H3/b11-10+.
What are the key properties of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6215456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).