1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine

C21H28N2O4S — CID 2168223

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCCOc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC
InChIInChI=1S/C21H28N2O4S/c1-4-27-21-15-18(7-10-20(21)26-3)16-22-11-13-23(14-12-22)28(24,25)19-8-5-17(2)6-9-19/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyCZVBMFBAIWGXHS-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.91
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine

1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 2168223) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID2168223
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCCOc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC
InChIInChI=1S/C21H28N2O4S/c1-4-27-21-15-18(7-10-20(21)26-3)16-22-11-13-23(14-12-22)28(24,25)19-8-5-17(2)6-9-19/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyCZVBMFBAIWGXHS-UHFFFAOYSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (CID 2168223) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is CCOc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is CZVBMFBAIWGXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-27-21-15-18(7-10-20(21)26-3)16-22-11-13-23(14-12-22)28(24,25)19-8-5-17(2)6-9-19/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 404.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 2168223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).