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

C21H28N2O3S — CID 110409854

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
SMILESCc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-17-4-7-20(8-5-17)26-15-14-22-10-12-23(13-11-22)27(24,25)21-9-6-18(2)19(3)16-21/h4-9,16H,10-15H2,1-3H3
InChIKeyUYSRAWPAPJGCEZ-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.00
Rot. Bonds6

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

1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine (PubChem CID 110409854) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
PubChem CID110409854
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
SMILESCc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-17-4-7-20(8-5-17)26-15-14-22-10-12-23(13-11-22)27(24,25)21-9-6-18(2)19(3)16-21/h4-9,16H,10-15H2,1-3H3
InChIKeyUYSRAWPAPJGCEZ-UHFFFAOYSA-N
XLogP3.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455262
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
1-(2,5-dimethoxyphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 8804090
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875446
N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106
1-[2-(2-methylphenoxy)ethyl]-4-(3-methylphenyl)sulfonylpiperazine
CID 110638281
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455268
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine (CID 110409854) is 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine is Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine?
The InChIKey is UYSRAWPAPJGCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-17-4-7-20(8-5-17)26-15-14-22-10-12-23(13-11-22)27(24,25)21-9-6-18(2)19(3)16-21/h4-9,16H,10-15H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine?
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine has a molecular weight of 388.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine is sourced from PubChem (CID 110409854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).