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

C22H28N2O6S — CID 2161753

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O6S/c1-16-5-7-18(8-6-16)31(26,27)24-11-9-23(10-12-24)21(25)15-17-13-19(28-2)22(30-4)20(14-17)29-3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyTZODBIQMBFWGJG-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.10
Rot. Bonds7

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

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 2161753) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID2161753
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O6S/c1-16-5-7-18(8-6-16)31(26,27)24-11-9-23(10-12-24)21(25)15-17-13-19(28-2)22(30-4)20(14-17)29-3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyTZODBIQMBFWGJG-UHFFFAOYSA-N
XLogP2.10
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 42601236
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1151649
1-(3,4-Dimethoxybenzoyl)-4-(2,4-dimethylbenzenesulfonyl)piperazine
CID 1262772
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077690
(3,4-Dimethoxyphenyl){4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}methanone
CID 1151641
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2547631
N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2684671
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2999828
4-methyl-N-[(4-{[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]carbonyl}cyclohexyl)methyl]benzenesulfonamide
CID 5323341
1-(4-Fluorobenzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 16024640
N-[(4-{[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]carbonyl}cyclohexyl)methyl]benzenesulfonamide
CID 16195571
N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 24816569

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 2161753) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is TZODBIQMBFWGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-16-5-7-18(8-6-16)31(26,27)24-11-9-23(10-12-24)21(25)15-17-13-19(28-2)22(30-4)20(14-17)29-3/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 448.54 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 2161753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).