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

C20H26N2O4S — CID 1122329

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C20H26N2O4S/c1-16-4-7-18(8-5-16)27(23,24)22-12-10-21(11-13-22)15-17-6-9-19(25-2)20(14-17)26-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIBKIMYVMLAEQOM-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.52
Rot. Bonds6

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

1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 1122329) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID1122329
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C20H26N2O4S/c1-16-4-7-18(8-5-16)27(23,24)22-12-10-21(11-13-22)15-17-6-9-19(25-2)20(14-17)26-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIBKIMYVMLAEQOM-UHFFFAOYSA-N
XLogP2.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (CID 1122329) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is IBKIMYVMLAEQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-16-4-7-18(8-5-16)27(23,24)22-12-10-21(11-13-22)15-17-6-9-19(25-2)20(14-17)26-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 390.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).