1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine

C22H38N4O5S2 — CID 164619821

IUPAC1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H38N4O5S2/c1-6-31-21-8-7-20(32(27,28)25-13-9-23(10-14-25)18(2)3)17-22(21)33(29,30)26-15-11-24(12-16-26)19(4)5/h7-8,17-19H,6,9-16H2,1-5H3
InChIKeyDWGMEVLJVGSEGS-UHFFFAOYSA-N
MW502.70 g/mol
LogP1.51
Rot. Bonds8

About 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine

1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine (PubChem CID 164619821) has the molecular formula C22H38N4O5S2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine
PubChem CID164619821
Molecular FormulaC22H38N4O5S2
Molecular Weight502.70 g/mol
Exact Mass502.23
IUPAC Name1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H38N4O5S2/c1-6-31-21-8-7-20(32(27,28)25-13-9-23(10-14-25)18(2)3)17-22(21)33(29,30)26-15-11-24(12-16-26)19(4)5/h7-8,17-19H,6,9-16H2,1-5H3
InChIKeyDWGMEVLJVGSEGS-UHFFFAOYSA-N
XLogP1.51
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine?
The IUPAC name of 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine (CID 164619821) is 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine is CCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1S(=O)(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine?
The InChIKey is DWGMEVLJVGSEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O5S2/c1-6-31-21-8-7-20(32(27,28)25-13-9-23(10-14-25)18(2)3)17-22(21)33(29,30)26-15-11-24(12-16-26)19(4)5/h7-8,17-19H,6,9-16H2,1-5H3.
What are the key properties of 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine?
1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine has a molecular weight of 502.70 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonyl-4-propan-2-ylpiperazine is sourced from PubChem (CID 164619821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).