1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol

C17H16F6N2O3S2 — CID 56832521

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16F6N2O3S2/c18-16(19,20)15(26,17(21,22)23)12-3-5-13(6-4-12)24-7-9-25(10-8-24)30(27,28)14-2-1-11-29-14/h1-6,11,26H,7-10H2
InChIKeyFTXKDYBMOPKENQ-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.57
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol (PubChem CID 56832521) has the molecular formula C17H16F6N2O3S2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol
PubChem CID56832521
Molecular FormulaC17H16F6N2O3S2
Molecular Weight474.45 g/mol
Exact Mass474.05
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16F6N2O3S2/c18-16(19,20)15(26,17(21,22)23)12-3-5-13(6-4-12)24-7-9-25(10-8-24)30(27,28)14-2-1-11-29-14/h1-6,11,26H,7-10H2
InChIKeyFTXKDYBMOPKENQ-UHFFFAOYSA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol (CID 56832521) is 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol is O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol?
The InChIKey is FTXKDYBMOPKENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O3S2/c18-16(19,20)15(26,17(21,22)23)12-3-5-13(6-4-12)24-7-9-25(10-8-24)30(27,28)14-2-1-11-29-14/h1-6,11,26H,7-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol has a molecular weight of 474.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol is sourced from PubChem (CID 56832521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).