1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

C21H28N2O5S — CID 1131702

IUPAC1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O5S/c1-16-5-7-18(8-6-16)29(24,25)23-11-9-22(10-12-23)15-17-13-19(26-2)21(28-4)20(14-17)27-3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyWYVDZGCQYVFOQV-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.53
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (PubChem CID 1131702) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
PubChem CID1131702
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O5S/c1-16-5-7-18(8-6-16)29(24,25)23-11-9-22(10-12-23)15-17-13-19(26-2)21(28-4)20(14-17)27-3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyWYVDZGCQYVFOQV-UHFFFAOYSA-N
XLogP2.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
N-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1150482
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366145
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
1-[(4-chlorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 37498144
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine
CID 112823037
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (CID 1131702) is 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is COc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The InChIKey is WYVDZGCQYVFOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-16-5-7-18(8-6-16)29(24,25)23-11-9-22(10-12-23)15-17-13-19(26-2)21(28-4)20(14-17)27-3/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine has a molecular weight of 420.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 1131702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).