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

C20H23F3N2O3S2 — CID 123776855

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O3S2/c1-14-13-24(30(27,28)18-6-4-3-5-17(18)29)11-12-25(14)16-9-7-15(8-10-16)19(2,26)20(21,22)23/h3-10,14,26,29H,11-13H2,1-2H3/t14-,19?/m0/s1
InChIKeyPAZBPQPKAQUZCD-KTQQKIMGSA-N
MW460.54 g/mol
LogP3.64
Rot. Bonds4

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

1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 123776855) has the molecular formula C20H23F3N2O3S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID123776855
Molecular FormulaC20H23F3N2O3S2
Molecular Weight460.54 g/mol
Exact Mass460.11
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O3S2/c1-14-13-24(30(27,28)18-6-4-3-5-17(18)29)11-12-25(14)16-9-7-15(8-10-16)19(2,26)20(21,22)23/h3-10,14,26,29H,11-13H2,1-2H3/t14-,19?/m0/s1
InChIKeyPAZBPQPKAQUZCD-KTQQKIMGSA-N
XLogP3.64
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 123776855) is 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is PAZBPQPKAQUZCD-KTQQKIMGSA-N. The full InChI is InChI=1S/C20H23F3N2O3S2/c1-14-13-24(30(27,28)18-6-4-3-5-17(18)29)11-12-25(14)16-9-7-15(8-10-16)19(2,26)20(21,22)23/h3-10,14,26,29H,11-13H2,1-2H3/t14-,19?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 460.54 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123776855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).