3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one

C22H26N2O4S — CID 4795383

IUPAC3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O4S/c1-19-7-5-6-10-21(19)28-17-11-22(25)23-13-15-24(16-14-23)29(26,27)18-12-20-8-3-2-4-9-20/h2-10,12,18H,11,13-17H2,1H3
InChIKeyCDWJDCRWBBOURA-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.91
Rot. Bonds7

About 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one

3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 4795383) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID4795383
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O4S/c1-19-7-5-6-10-21(19)28-17-11-22(25)23-13-15-24(16-14-23)29(26,27)18-12-20-8-3-2-4-9-20/h2-10,12,18H,11,13-17H2,1H3
InChIKeyCDWJDCRWBBOURA-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748482
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
2-(2-fluorophenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 2579941
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4739974
1-[3-(2-methylphenoxy)propanoyl]piperidin-4-one
CID 39361353
1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 108569153
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55503664
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 38083980

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one (CID 4795383) is 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one is Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is CDWJDCRWBBOURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-19-7-5-6-10-21(19)28-17-11-22(25)23-13-15-24(16-14-23)29(26,27)18-12-20-8-3-2-4-9-20/h2-10,12,18H,11,13-17H2,1H3.
What are the key properties of 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4795383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).