1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine

C21H28N2O3S — CID 9037096

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
SMILESCOc1ccc(C)cc1CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C21H28N2O3S/c1-16-6-8-20(26-4)19(13-16)15-22-9-11-23(12-10-22)27(24,25)21-14-17(2)5-7-18(21)3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeySIKJTRLYADMCMF-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.13
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine

1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine (PubChem CID 9037096) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
PubChem CID9037096
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
SMILESCOc1ccc(C)cc1CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C21H28N2O3S/c1-16-6-8-20(26-4)19(13-16)15-22-9-11-23(12-10-22)27(24,25)21-14-17(2)5-7-18(21)3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeySIKJTRLYADMCMF-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 8818419
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
1-[(2,5-dimethylphenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110399204
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477
methyl 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 34684534
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine (CID 9037096) is 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine is COc1ccc(C)cc1CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine?
The InChIKey is SIKJTRLYADMCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-6-8-20(26-4)19(13-16)15-22-9-11-23(12-10-22)27(24,25)21-14-17(2)5-7-18(21)3/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine?
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine has a molecular weight of 388.53 g/mol, XLogP of 3.13, 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)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine is sourced from PubChem (CID 9037096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).