1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine

C20H26N2O2S — CID 51170901

IUPAC1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCc1cccc(N2CCN(CCS(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C20H26N2O2S/c1-17-7-6-10-20(18(17)2)22-13-11-21(12-14-22)15-16-25(23,24)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3
InChIKeyQMWGIHMOERNEHT-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.90
Rot. Bonds5

About 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine

1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine (PubChem CID 51170901) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
PubChem CID51170901
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCc1cccc(N2CCN(CCS(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C20H26N2O2S/c1-17-7-6-10-20(18(17)2)22-13-11-21(12-14-22)15-16-25(23,24)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3
InChIKeyQMWGIHMOERNEHT-UHFFFAOYSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
2-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-N-methylethanamine
CID 143882421
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
CID 8725059
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-N-phenylpropanamide
CID 109029653
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-methoxyphenyl)piperazine
CID 36839234
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 27159090
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine (CID 51170901) is 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine is Cc1cccc(N2CCN(CCS(=O)(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine?
The InChIKey is QMWGIHMOERNEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-17-7-6-10-20(18(17)2)22-13-11-21(12-14-22)15-16-25(23,24)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine?
1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine has a molecular weight of 358.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine is sourced from PubChem (CID 51170901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).