(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

C20H23F3N2O4S2 — CID 123721550

IUPAC(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2CO)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4S2/c1-19(27,20(21,22)23)14-6-8-15(9-7-14)25-11-10-24(12-16(25)13-26)31(28,29)18-5-3-2-4-17(18)30/h2-9,16,26-27,30H,10-13H2,1H3/t16-,19-/m0/s1
InChIKeyIPYXNPNPGLKFKK-LPHOPBHVSA-N
MW476.54 g/mol
LogP2.62
Rot. Bonds5

About (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 123721550) has the molecular formula C20H23F3N2O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID123721550
Molecular FormulaC20H23F3N2O4S2
Molecular Weight476.54 g/mol
Exact Mass476.11
IUPAC Name(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2CO)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4S2/c1-19(27,20(21,22)23)14-6-8-15(9-7-14)25-11-10-24(12-16(25)13-26)31(28,29)18-5-3-2-4-17(18)30/h2-9,16,26-27,30H,10-13H2,1H3/t16-,19-/m0/s1
InChIKeyIPYXNPNPGLKFKK-LPHOPBHVSA-N
XLogP2.62
TPSA81.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 123721550) is (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2CO)cc1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is IPYXNPNPGLKFKK-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H23F3N2O4S2/c1-19(27,20(21,22)23)14-6-8-15(9-7-14)25-11-10-24(12-16(25)13-26)31(28,29)18-5-3-2-4-17(18)30/h2-9,16,26-27,30H,10-13H2,1H3/t16-,19-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 476.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123721550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).