1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol

C21H26ClFN2O4S — CID 17471450

IUPAC1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCC(OCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClFN2O4S/c1-16(17-5-7-18(22)8-6-17)29-15-20(26)14-24-9-11-25(12-10-24)30(27,28)21-4-2-3-19(23)13-21/h2-8,13,16,20,26H,9-12,14-15H2,1H3
InChIKeyZDYHUAWDWKAAFB-UHFFFAOYSA-N
MW456.97 g/mol
LogP2.92
Rot. Bonds8

About 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol

1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 17471450) has the molecular formula C21H26ClFN2O4S and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID17471450
Molecular FormulaC21H26ClFN2O4S
Molecular Weight456.97 g/mol
Exact Mass456.13
IUPAC Name1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCC(OCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClFN2O4S/c1-16(17-5-7-18(22)8-6-17)29-15-20(26)14-24-9-11-25(12-10-24)30(27,28)21-4-2-3-19(23)13-21/h2-8,13,16,20,26H,9-12,14-15H2,1H3
InChIKeyZDYHUAWDWKAAFB-UHFFFAOYSA-N
XLogP2.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 17471450) is 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol is CC(OCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is ZDYHUAWDWKAAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S/c1-16(17-5-7-18(22)8-6-17)29-15-20(26)14-24-9-11-25(12-10-24)30(27,28)21-4-2-3-19(23)13-21/h2-8,13,16,20,26H,9-12,14-15H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 456.97 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 17471450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).