(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol

C19H26ClF3N2O5S — CID 32784952

IUPAC(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H](O)COC[C@@H]2CCCO2)CC1
InChIInChI=1S/C19H26ClF3N2O5S/c20-18-4-3-16(10-17(18)19(21,22)23)31(27,28)25-7-5-24(6-8-25)11-14(26)12-29-13-15-2-1-9-30-15/h3-4,10,14-15,26H,1-2,5-9,11-13H2/t14-,15+/m1/s1
InChIKeyKRZCQLJABXOTHL-CABCVRRESA-N
MW486.94 g/mol
LogP2.22
Rot. Bonds8

About (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol

(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (PubChem CID 32784952) has the molecular formula C19H26ClF3N2O5S and a molecular weight of 486.94 g/mol. Its IUPAC name is (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
PubChem CID32784952
Molecular FormulaC19H26ClF3N2O5S
Molecular Weight486.94 g/mol
Exact Mass486.12
IUPAC Name(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H](O)COC[C@@H]2CCCO2)CC1
InChIInChI=1S/C19H26ClF3N2O5S/c20-18-4-3-16(10-17(18)19(21,22)23)31(27,28)25-7-5-24(6-8-25)11-14(26)12-29-13-15-2-1-9-30-15/h3-4,10,14-15,26H,1-2,5-9,11-13H2/t14-,15+/m1/s1
InChIKeyKRZCQLJABXOTHL-CABCVRRESA-N
XLogP2.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (CID 32784952) is (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H](O)COC[C@@H]2CCCO2)CC1.
What is the InChIKey of (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The InChIKey is KRZCQLJABXOTHL-CABCVRRESA-N. The full InChI is InChI=1S/C19H26ClF3N2O5S/c20-18-4-3-16(10-17(18)19(21,22)23)31(27,28)25-7-5-24(6-8-25)11-14(26)12-29-13-15-2-1-9-30-15/h3-4,10,14-15,26H,1-2,5-9,11-13H2/t14-,15+/m1/s1.
What are the key properties of (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol has a molecular weight of 486.94 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 32784952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).