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

C23H30N2O4S — CID 24978752

IUPAC3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H30N2O4S/c1-17-5-7-19(3)21(15-17)29-14-9-23(26)24-10-12-25(13-11-24)30(27,28)22-16-18(2)6-8-20(22)4/h5-8,15-16H,9-14H2,1-4H3
InChIKeySLSONRASNVCVRH-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.22
Rot. Bonds6

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

3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 24978752) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID24978752
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H30N2O4S/c1-17-5-7-19(3)21(15-17)29-14-9-23(26)24-10-12-25(13-11-24)30(27,28)22-16-18(2)6-8-20(22)4/h5-8,15-16H,9-14H2,1-4H3
InChIKeySLSONRASNVCVRH-UHFFFAOYSA-N
XLogP3.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)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

Ethyl 4-[(4-ethoxy-1-naphthyl)sulfonyl]piperazine-1-carboxylate
CID 1260937
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6215456
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
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-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
Ethyl 4-[(4-ethoxy-3-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 1257206
1-[(2,5-Dimethyl-4-propoxyphenyl)sulfonyl]-4-methylpiperazine
CID 2223170
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2634551

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 24978752) is 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is SLSONRASNVCVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17-5-7-19(3)21(15-17)29-14-9-23(26)24-10-12-25(13-11-24)30(27,28)22-16-18(2)6-8-20(22)4/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2,5-dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 430.57 g/mol, XLogP of 3.22, 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-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 24978752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).