1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C21H26N2O3S — CID 110366633

IUPAC1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C21H26N2O3S/c1-16-5-4-6-19(13-16)27(25,26)23-11-9-22(10-12-23)15-21(24)20-14-17(2)7-8-18(20)3/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyAVEGFGKHIHHBPI-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.80
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110366633) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110366633
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C21H26N2O3S/c1-16-5-4-6-19(13-16)27(25,26)23-11-9-22(10-12-23)15-21(24)20-14-17(2)7-8-18(20)3/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyAVEGFGKHIHHBPI-UHFFFAOYSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 27562628
4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9415015
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)ethanone
CID 61445683
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659703
1-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 110366584
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 43816576
2-(1,3-dihydroisoindol-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 62206452
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659793

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 110366633) is 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1cccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is AVEGFGKHIHHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-5-4-6-19(13-16)27(25,26)23-11-9-22(10-12-23)15-21(24)20-14-17(2)7-8-18(20)3/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110366633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).