1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine

C20H26N2O5S — CID 1131681

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C20H26N2O5S/c1-25-17-5-7-18(8-6-17)28(23,24)22-12-10-21(11-13-22)15-16-4-9-19(26-2)20(14-16)27-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyUZLOJROODUEAAV-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.22
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine

1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine (PubChem CID 1131681) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
PubChem CID1131681
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C20H26N2O5S/c1-25-17-5-7-18(8-6-17)28(23,24)22-12-10-21(11-13-22)15-16-4-9-19(26-2)20(14-16)27-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyUZLOJROODUEAAV-UHFFFAOYSA-N
XLogP2.22
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)sulfonyl]amino}acetamide
CID 1728984
2-Methoxy-5-(4-morpholinylcarbothioyl)phenyl 4-methoxybenzenesulfonate
CID 1796830
4-(3,4-Dimethoxybenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 2767989
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(methylsulfonyl)piperidin-3-amine
CID 23723466
1-(4-Fluoro-benzenesulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 654397
2-(3,4-Dimethoxy-phenyl)-3-(4-fluoro-benzenesulfonyl)-thiazolidine
CID 656153
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 663034
6,7-Dimethoxy-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
CID 1072691
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
1-(Benzenesulfonyl)-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122528
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine (CID 1131681) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The InChIKey is UZLOJROODUEAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-25-17-5-7-18(8-6-17)28(23,24)22-12-10-21(11-13-22)15-16-4-9-19(26-2)20(14-16)27-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine has a molecular weight of 406.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1131681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).