3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C22H28N2O4S — CID 7921207

IUPAC3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-5-8-20(9-6-17)29(26,27)24-13-11-23(12-14-24)22(25)10-15-28-21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3
InChIKeyHATFCKSXIJGTSV-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.91
Rot. Bonds6

About 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 7921207) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID7921207
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-5-8-20(9-6-17)29(26,27)24-13-11-23(12-14-24)22(25)10-15-28-21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3
InChIKeyHATFCKSXIJGTSV-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
4-[2-[(3-Methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096699
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6215456
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 16229359
3-(2,5-dimethylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 24818406
3-(2,5-Dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24978752
3-(2-Methylphenoxy)propionic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester
CID 25163149
3-(2-Methylphenoxy)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25163222
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
3-(4-Ethoxyphenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24819920

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 7921207) is 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is HATFCKSXIJGTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-5-8-20(9-6-17)29(26,27)24-13-11-23(12-14-24)22(25)10-15-28-21-16-18(2)4-7-19(21)3/h4-9,16H,10-15H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 416.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 7921207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).