1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

C22H28N2O5S — CID 24982372

IUPAC1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O5S/c1-3-28-19-8-10-20(11-9-19)30(26,27)24-15-13-23(14-16-24)22(25)12-17-29-21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3
InChIKeyGIOQHCYEGXUABR-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.70
Rot. Bonds8

About 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 24982372) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID24982372
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O5S/c1-3-28-19-8-10-20(11-9-19)30(26,27)24-15-13-23(14-16-24)22(25)12-17-29-21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3
InChIKeyGIOQHCYEGXUABR-UHFFFAOYSA-N
XLogP2.70
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 24982372) is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is GIOQHCYEGXUABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-28-19-8-10-20(11-9-19)30(26,27)24-15-13-23(14-16-24)22(25)12-17-29-21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 432.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 24982372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).