1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol

C21H27FN2O5S — CID 4847261

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccccc1COCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN2O5S/c1-28-21-8-3-2-5-17(21)15-29-16-19(25)14-23-9-11-24(12-10-23)30(26,27)20-7-4-6-18(22)13-20/h2-8,13,19,25H,9-12,14-16H2,1H3
InChIKeyWXRSAOYOHZGLNR-UHFFFAOYSA-N
MW438.52 g/mol
LogP1.72
Rot. Bonds9

About 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 4847261) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
PubChem CID4847261
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccccc1COCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN2O5S/c1-28-21-8-3-2-5-17(21)15-29-16-19(25)14-23-9-11-24(12-10-23)30(26,27)20-7-4-6-18(22)13-20/h2-8,13,19,25H,9-12,14-16H2,1H3
InChIKeyWXRSAOYOHZGLNR-UHFFFAOYSA-N
XLogP1.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol (CID 4847261) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol is COc1ccccc1COCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is WXRSAOYOHZGLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-28-21-8-3-2-5-17(21)15-29-16-19(25)14-23-9-11-24(12-10-23)30(26,27)20-7-4-6-18(22)13-20/h2-8,13,19,25H,9-12,14-16H2,1H3.
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 438.52 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 4847261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).